Beyond metals: theoretical discovery of semiconducting MAX phases and their potential application in thermoelectrics

Mohammad Khazaei, Iraj Maleki, Namitha Anna Koshi, Ahmad Ranjbar, Nanxi Miao, Junjie Wang, Rasoul Khaledialidusti, Thomas D. Kühne, Seung-Cheol Lee, Satadeep Bhattacharjee, Hamid Hosano, S. Mehdi Vaez Allaei, Keivan Esfarjani and Kaoru Ohno

Phys. Chem. Chem. Phys., 2024, 26, 18907
DOI: 10.1039/D4CP01950D

Ab initiomodeling of MAX phase solid solutions using the special quasirandom structure approach

C. Jiang and A. Chroneos

Phys. Chem. Chem. Phys., 2018, 20, 1173
DOI: 10.1039/C7CP07576F

Superconducting boron allotrope featuring pentagonal bipyramid at ambient pressure

Shuai Han, Yunxian Liu, Chao Wang, Wencai Yi, Xin Chen, Yongsheng Zhang and Xiaobing Liu

Phys. Chem. Chem. Phys., 2023, 25, 15400
DOI: 10.1039/D3CP00692A

Photocatalytic splitting of water on s-triazine based graphitic carbon nitride: an ab initio investigation

K. Srinivasu and Swapan K. Ghosh

J. Mater. Chem. A, 2015, 3, 23011
DOI: 10.1039/C5TA04955E

On the crystal chemistry of inorganic nitrides: crystal-chemical parameters, bonding behavior, and opportunities in the exploration of their compositional space

Olivier C. Gagné

Chem. Sci., 2021, 12, 4599
DOI: 10.1039/D0SC06028C

Pressure-induced high-temperature superconductivity in ternary Y–Zr–H compounds

Wendi Zhao, Hao Song, Mingyang Du, Qiwen Jiang, Tiancheng Ma, Ming Xu, Defang Duan and Tian Cui

Phys. Chem. Chem. Phys., 2023, 25, 5237
DOI: 10.1039/D2CP05850B

Rare earth oxynitrides: promising visible-light-driven photocatalysts for water splitting

Shijia Jiang, Yanxin Liu and Jun Xu

Mater. Adv., 2021, 2, 1190
DOI: 10.1039/D0MA00867B

Synthesis, crystal structure, and magnetic properties of oxynitride perovskites SrMn0.2M0.8O2.6N0.4 (M = Nb, Ta)

Young-Il Kim and Maxim Avdeev

Dalton Trans., 2020, 49, 6471
DOI: 10.1039/D0DT00907E

A cage boron allotrope with high superconductivity at ambient pressure

Yiwei Liang, Meiling Xu, Ziyang Qu, Shuyi Lin, Jian Hao and Yinwei Li

J. Mater. Chem. C, 2021, 9, 8258
DOI: 10.1039/D1TC01913A

Sulfide perovskites for solar energy conversion applications: computational screening and synthesis of the selected compound LaYS3

Korina Kuhar, Andrea Crovetto, Mohnish Pandey, Kristian S. Thygesen, Brian Seger, Peter C. K. Vesborg, Ole Hansen, Ib Chorkendorff and Karsten W. Jacobsen

Energy Environ. Sci., 2017, 10, 2579
DOI: 10.1039/C7EE02702H

Computational modeling guided design of metal–organic frameworks for photocatalysis – a mini review

Sheng Yu, Qiaomin Wang, Jinglei Wang, Cong Fang, Yuanzhe Li, Jiankai Ge and Baizeng Fang

Catal. Sci. Technol., 2023, 13, 6583
DOI: 10.1039/D3CY00862B

Perovskites with d-block metals for solar energy applications

Lazaros Theofylaktos, Kyro Odysseas Kosmatos, Eleni Giannakaki, Helen Kourti, Dimitris Deligiannis, Maria Konstantakou and Thomas Stergiopoulos

Dalton Trans., 2019, 48, 9516
DOI: 10.1039/C9DT01485C

SynCoTrain: a dual classifier PU-learning framework for synthesizability prediction

Sasan Amariamir, Janine George and Philipp Benner

Digital Discovery, 2025, 4, 1437
DOI: 10.1039/D4DD00394B

Recent developments, advances and strategies in heterogeneous photocatalysts for water splitting

Muhammad Sohail, Sana Rauf, Muhammad Irfan, Asif Hayat, Majed M. Alghamdi, Adel A. El-Zahhar, Djamel Ghernaout, Yas Al-Hadeethi and Weiqiang Lv

Nanoscale Adv., 2024, 6, 1286
DOI: 10.1039/D3NA00442B

Photocatalytic activity of TiO2nanoparticles: a theoretical aspect

Yeonsig Nam, Jong Hyeon Lim, Kyoung Chul Ko and Jin Yong Lee

J. Mater. Chem. A, 2019, 7, 13833
DOI: 10.1039/C9TA03385H

Study on superconducting Li–Se–H hydrides

BingYu Li, WenHua Yang, HaiLiang Chen, LiZhen Zhao, LingYan Chen, KaiPing Yang and WenCai Lu

Phys. Chem. Chem. Phys., 2022, 24, 8415
DOI: 10.1039/D1CP04963A

Water effect on the band edges of anatase TiO2 surfaces: A theoretical study on charge migration across surface heterojunctions and facet-dependent photoactivity

Jie-Qiong Li, Jin-Yuan Hu and Jun Cheng

Phys. Chem. Chem. Phys., 2023, 25, 29143
DOI: 10.1039/D3CP03662F

Computational and experimental search for potential polyanionic K-ion cathode materials

Jingyang Wang, Bin Ouyang, Hyunchul Kim, Yaosen Tian, Gerbrand Ceder and Haegyeom Kim

J. Mater. Chem. A, 2021, 9, 18564
DOI: 10.1039/D1TA05300K

Polymeric watersplitting photocatalysts; a computational perspective on the water oxidation conundrum

Pierre Guiglion, Cristina Butchosa and Martijn A. Zwijnenburg

J. Mater. Chem. A, 2014, 2, 11996
DOI: 10.1039/C4TA02044H

Zinc vacancy modulated quaternary metallic oxynitride GeZn1.7ON1.8: as a high-performance anode for lithium-ion storage

Jinli Yao, Fukun Ma, Yan-Jie Wang, Yinzhe Zuo and Wei Yan

RSC Adv., 2022, 12, 27072
DOI: 10.1039/D2RA04622A

Metal oxynitrides as emerging materials with photocatalytic and electronic properties

Amparo Fuertes

Mater. Horiz., 2015, 2, 453
DOI: 10.1039/C5MH00046G

Combining single source chemical vapour deposition precursors to explore the phase space of titanium oxynitride thin films

Kelly Rees, Emanuela Lorusso, Samuel D. Cosham, Alexander N. Kulak and Geoffrey Hyett

Dalton Trans., 2018, 47, 10536
DOI: 10.1039/C7DT04694D

High-pressure phases of a Mn–N system

Fangbao Jiao, Xin Huang, Chaoyang Zhang and Weiyu Xie

Phys. Chem. Chem. Phys., 2022, 24, 1830
DOI: 10.1039/D1CP04386B

In silicoinvestigation of Cu(In,Ga)Se2-based solar cells

Hossein Mirhosseini, Ramya Kormath Madam Raghupathy, Sudhir K. Sahoo, Hendrik Wiebeler, Manjusha Chugh and Thomas D. Kühne

Phys. Chem. Chem. Phys., 2020, 22, 26682
DOI: 10.1039/D0CP04712K

Theoretical evaluation of the surface electrochemistry of perovskites with promising photon absorption properties for solar water splitting

Joseph H. Montoya, Monica Garcia-Mota, Jens K. Nørskov and Aleksandra Vojvodic

Phys. Chem. Chem. Phys., 2015, 17, 2634
DOI: 10.1039/C4CP05259E

Promising visible-light driven hydrogen production from water on a highly efficient CuCo2S4 nanosheet photocatalyst

Meenakshi Chauhan, Kiran Soni, P. E. Karthik, Kasala Prabhakar Reddy, Chinnakonda S. Gopinath and Sasanka Deka

J. Mater. Chem. A, 2019, 7, 6985
DOI: 10.1039/C9TA00391F

Optimizing accuracy and efficacy in data-driven materials discovery for the solar production of hydrogen

Yihuang Xiong, Quinn T. Campbell, Julian Fanghanel, Catherine K. Badding, Huaiyu Wang, Nicole E. Kirchner-Hall, Monica J. Theibault, Iurii Timrov, Jared S. Mondschein, Kriti Seth, Rowan R. Katzbaer, Andrés Molina Villarino, Betül Pamuk, Megan E. Penrod, Mohammed M. Khan, Tiffany Rivera, Nathan C. Smith, Xavier Quintana, Paul Orbe, Craig J. Fennie, Senorpe Asem-Hiablie, James L. Young, Todd G. Deutsch, Matteo Cococcioni, Venkatraman Gopalan, Héctor D. Abruña, Raymond E. Schaak and Ismaila Dabo

Energy Environ. Sci., 2021, 14, 2335
DOI: 10.1039/D0EE02984J

Metal-doped polyoxometalates with dual ligands for efficient CO2 photoreduction

Yu Lv, Ting Jin, Ji-Lei Wang, Jiu-Lin Zhou, Zhi-Ming Dong, Hua Mei and Yan Xu

Inorg. Chem. Front., 2025, 12, 3988
DOI: 10.1039/D5QI00851D

Nitrogen-rich Ce–N compounds under high pressure

Yuan-Yuan Wang, Shuang Liu, Shuang-Chen Lu, Yi Li and Zhen Yao

Phys. Chem. Chem. Phys., 2024, 26, 9601
DOI: 10.1039/D3CP04369J

Novel MAB phases and insights into their exfoliation into 2D MBenes

Mohammad Khazaei, Junjie Wang, Mehdi Estili, Ahmad Ranjbar, Shigeru Suehara, Masao Arai, Keivan Esfarjani and Seiji Yunoki

Nanoscale, 2019, 11, 11305
DOI: 10.1039/C9NR01267B

Assessing capability of semiconductors to split water using ionization potentials and electron affinities only

Vladan Stevanović, Stephan Lany, David S. Ginley, Willam Tumas and Alex Zunger

Phys. Chem. Chem. Phys., 2014, 16, 3706
DOI: 10.1039/c3cp54589j

Photo-assisted electrodeposition of manganese oxide on TaON anodes: effect on water photooxidation capacity under visible light irradiation

Satnam Singh Gujral, Alexandr N. Simonov, Xi-Ya Fang, Masanobu Higashi, Thomas Gengenbach, Ryu Abe and Leone Spiccia

Catal. Sci. Technol., 2016, 6, 3745
DOI: 10.1039/C5CY01432H

Fluorescence imaging technology (FI) for high-throughput screening of selenide-modified nano-TiO2 catalysts

Liping Wang, Jianchao Lee, Meijuan Zhang, Qiannan Duan, Jiarui Zhang and Hailang Qi

Chem. Commun., 2016, 52, 2944
DOI: 10.1039/C5CC10436J

Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure

Daniel W. Davies, Keith T. Butler, Jonathan M. Skelton, Congwei Xie, Artem R. Oganov and Aron Walsh

Chem. Sci., 2018, 9, 1022
DOI: 10.1039/C7SC03961A

Discovery and engineering of low work function perovskite materials

Tianyu Ma, Ryan Jacobs, John Booske and Dane Morgan

J. Mater. Chem. C, 2021, 9, 12778
DOI: 10.1039/D1TC01286J

Joint connection of experiment and simulation for photocatalytic hydrogen evolution: strength, weakness, validation and complementarity

Jun Luo, Yani Liu, Chengyang Feng, Changzheng Fan, Lin Tang, Guangming Zeng, Lingling Wang, Jiajia Wang and Xiang Tang

J. Mater. Chem. A, 2021, 9, 6749
DOI: 10.1039/D0TA11510J

Inverse design for materials discovery from the multidimensional electronic density of states

Kihoon Bang, Jeongrae Kim, Doosun Hong, Donghun Kim and Sang Soo Han

J. Mater. Chem. A, 2024, 12, 6004
DOI: 10.1039/D3TA06491C

High-Tc superconductivity of polyhydride Rb2MgH18 with a layered hydrogen structure at high pressure

Jianyun Wang, Ying Sun, Yulong Li, Shoutao Zhang, Bo Gao and Hanyu Liu

J. Mater. Chem. C, 2023, 11, 14755
DOI: 10.1039/D3TC02427J

A promising visible light-driven photocatalytic activity of conjugated polymer nanocrystals

Chanon Pornrungroj, Mamiko Ozawa, Tsunenobu Onodera and Hidetoshi Oikawa

RSC Adv., 2018, 8, 38773
DOI: 10.1039/C8RA07837H

Electronic structure of porphyrin-based metal–organic frameworks and their suitability for solar fuel production photocatalysis

Said Hamad, Norge C. Hernandez, Alex Aziz, A. Rabdel Ruiz-Salvador, Sofia Calero and Ricardo Grau-Crespo

J. Mater. Chem. A, 2015, 3, 23458
DOI: 10.1039/C5TA06982C

A review of metal oxynitrides for photocatalysis

Manan Ahmed and Guo Xinxin

Inorg. Chem. Front., 2016, 3, 578
DOI: 10.1039/C5QI00202H

Surface structure and anion order of the oxynitride LaTiO2N

Silviya Ninova and Ulrich Aschauer

J. Mater. Chem. A, 2017, 5, 11040
DOI: 10.1039/C7TA01873H

Engineering heterogeneous semiconductors for solar water splitting

Xin Li, Jiaguo Yu, Jingxiang Low, Yueping Fang, Jing Xiao and Xiaobo Chen

J. Mater. Chem. A, 2015, 3, 2485
DOI: 10.1039/C4TA04461D

Anion ratio-directed design of CaB4O5F4 and CaB6O8F4: [BO3]/[BO2F2] hybridization tailoring deep-ultraviolet nonlinear optical performance

Ke Li, Abudukadi Tudi, Congwei Xie, Wenqi Jin, Linlin Liu, Miriding Mutailipu, Kenneth R. Poeppelmeier, Fangfang Zhang, Zhihua Yang and Shilie Pan

J. Mater. Chem. C, 2025, 13, 18410
DOI: 10.1039/D5TC02286J

Challenges of modeling nanostructured materials for photocatalytic water splitting

Bipasa Samanta, Ángel Morales-García, Francesc Illas, Nicolae Goga, Juan Antonio Anta, Sofia Calero, Anja Bieberle-Hütter, Florian Libisch, Ana B. Muñoz-García, Michele Pavone and Maytal Caspary Toroker

Chem. Soc. Rev., 2022, 51, 3794
DOI: 10.1039/D1CS00648G

High throughput first-principles calculations of bixbyite oxides for TCO applications

Nasrin Sarmadian, Rolando Saniz, Bart Partoens, Dirk Lamoen, Kalpana Volety, Guido Huyberechts and Johan Paul

Phys. Chem. Chem. Phys., 2014, 16, 17724
DOI: 10.1039/C4CP02788D

Cu3N Nanocrystals Decorated with Au Nanoparticles for Photocatalytic Degradation of Organic Dyes

Dulal Barman, Sumana Paul, Sirshendu Ghosh and Subodh Kumar De

ACS Appl. Nano Mater., 2019, 2, 5009
DOI: 10.1021/acsanm.9b00943

Elastic properties, damage tolerance, and thermal properties of TM2AlC (TM=Cr, Mo and W) MAX phases: A first-principles study

Bin Zhang, Yonghua Duan, Lishi Ma, Ancang Yang, Lin Su, Linhui Su, Nan Wang and Mengnie Li

Ceramics International, 2025, 51, 43336
DOI: 10.1016/j.ceramint.2025.07.072

Explainable active learning in investigating structure–stability of SmFe12-α-βXαYβ structures X, Y {Mo, Zn, Co, Cu, Ti, Al, Ga}

Duong-Nguyen Nguyen, Hiori Kino, Takashi Miyake and Hieu-Chi Dam

MRS Bulletin, 2023, 48, 31
DOI: 10.1557/s43577-022-00372-9

Synthesis, Structural Distortion, and Magnetic Property of Complex Perovskites Amn0.2m0.8o2.6n0.4 (a = Sr, Ba; M = Nb, Ta)

Young-Il Kim and Maxim Avdeev

SSRN Journal, 2022
DOI: 10.2139/ssrn.4197065

Spontaneous polarization study in A3+B4+(O2N)7− and A2+B5+(O2N)7− perovskite-type oxynitrides: a first principles investigation

Khadidja Djebari, Ameur Dahani, Mostefa Djermouni, Khaled Dine, Abdelhamid Cherifi, Omar Arbouche, Ali Zaoui and Salima Kacimi

Appl. Phys. A, 2022, 128
DOI: 10.1007/s00339-022-05535-8

Crystallochemical tools in the search for cathode materials of rechargeable Na-ion batteries and analysis of their transport properties

Stanislav S. Fedotov, Natalya A. Kabanova, Artem A. Kabanov, Vladislav A. Blatov, Nellie R. Khasanova and Evgeny V. Antipov

Solid State Ionics, 2018, 314, 129
DOI: 10.1016/j.ssi.2017.11.008

Phonon-mediated superconductivity in $${\text{Mg}}_{{1 - x}} {\text{Mo}}_{x} {\text{B}}_{2}$$ compounds: a crystal prediction via cluster expansion and particle-swarm optimization

Prutthipong Tsuppayakorn-aek, Wei Luo, Rajeev Ahuja and Thiti Bovornratanaraks

Sci Rep, 2023, 13
DOI: 10.1038/s41598-023-44632-3

Computational Discovery of New Feasible Crystal Structures in Ce3O3N

Jelena Zagorac, Johann Christian Schön, Branko Matović, Milan Pejić, Marija Prekajski Đorđević and Dejan Zagorac

Crystals, 2023, 13, 774
DOI: 10.3390/cryst13050774

A Machine Learning Approach for the Prediction of Formability and Thermodynamic Stability of Single and Double Perovskite Oxides

Anjana Talapatra, Blas P. Uberuaga, Christopher R. Stanek and Ghanshyam Pilania

Chem. Mater., 2021, 33, 845
DOI: 10.1021/acs.chemmater.0c03402

Lithium Imide Synergy with 3d Transition‐Metal Nitrides Leading to Unprecedented Catalytic Activities for Ammonia Decomposition

Jianping Guo, Peikun Wang, Guotao Wu, Anan Wu, Daqiang Hu, Zhitao Xiong, Junhu Wang, Pei Yu, Fei Chang, Zheng Chen and Ping Chen

Angew Chem Int Ed, 2015, 54, 2950
DOI: 10.1002/anie.201410773

Data-Driven Discovery of Photoactive Quaternary Oxides Using First-Principles Machine Learning

Daniel W. Davies, Keith T. Butler and Aron Walsh

Chem. Mater., 2019, 31, 7221
DOI: 10.1021/acs.chemmater.9b01519

The thermodynamic scale of inorganic crystalline metastability

Wenhao Sun, Stephen T. Dacek, Shyue Ping Ong, Geoffroy Hautier, Anubhav Jain, William D. Richards, Anthony C. Gamst, Kristin A. Persson and Gerbrand Ceder

Sci. Adv., 2016, 2
DOI: 10.1126/sciadv.1600225

Design and exploration of semiconductors from first principles: A review of recent advances

Fumiyasu Oba and Yu Kumagai

Appl. Phys. Express, 2018, 11, 060101
DOI: 10.7567/APEX.11.060101

Computational functionality‐driven design of semiconductors for optoelectronic applications

Zhun Liu, Guangren Na, Fuyu Tian, Liping Yu, Jingbo Li and Lijun Zhang

InfoMat, 2020, 2, 879
DOI: 10.1002/inf2.12099

Influence of surface restructuring on the activity of SrTiO3 photoelectrodes for photocatalytic hydrogen reduction

Yihuang Xiong and Ismaila Dabo

Phys. Rev. Materials, 2019, 3
DOI: 10.1103/PhysRevMaterials.3.065801

Suppression of Nb reduction in high-κ perovskite oxynitrides, BaM Nb1−O2+4N1−4 (M = Li, Na; x ≤ 0.15)

Do Hyun Lee and Young-Il Kim

Journal of Alloys and Compounds, 2021, 856, 157439
DOI: 10.1016/j.jallcom.2020.157439

High-temperature superconductivity up to 223 K in the Al stabilized metastable hexagonal lanthanum superhydride

Su Chen, Yingcai Qian, Xiaoli Huang, Wuhao Chen, Jianning Guo, Kexin Zhang, Jinglei Zhang, Huiqiu Yuan and Tian Cui

National Science Review, 2023, 11
DOI: 10.1093/nsr/nwad107

Visible-light photocatalytic activity of TiO x N y thin films obtained by reactive multi-pulse High Power Impulse Magnetron Sputtering

Alexandra Demeter, Florentina Samoila, Vasile Tiron, Dana Stanescu, Helene Magnan, Mihai Straticiuc, Ion Burducea and Lucel Sirghi

Surface and Coatings Technology, 2017, 324, 614
DOI: 10.1016/j.surfcoat.2016.10.011

Tuning The Photoactivity of Zirconia Nanotubes-Based Photoanodes via Ultrathin Layers of ZrN: An Effective Approach toward Visible-Light Water Splitting

Ahmad W. Amer, Mostafa A. El-Sayed and Nageh K. Allam

J. Phys. Chem. C, 2016, 120, 7025
DOI: 10.1021/acs.jpcc.6b01144

Lattice dynamics of Pnma Sn(S1–xSex) solid solutions: energetics, phonon spectra and thermal transport

Jonathan M Skelton

J. Phys. Energy, 2020, 2, 025006
DOI: 10.1088/2515-7655/ab7839

pH-Dependent Catalytic Reaction Pathway for Water Splitting at the BiVO4–Water Interface from the Band Alignment

Francesco Ambrosio, Julia Wiktor and Alfredo Pasquarello

ACS Energy Lett., 2018, 3, 829
DOI: 10.1021/acsenergylett.8b00104

Machine learning-guided discovery of stable low-work-function perovskite oxides for advanced catalysis and energy technologies

Lili Liang, Yujie Yang, Yutong Gong, Zhiqi Wang, Ke Li, Jianan Su, Jinming Wang and Junjie Wang

Journal of Advanced Ceramics, 2025, 14, 9221159
DOI: 10.26599/JAC.2025.9221159

Evaluating transition metal oxides within DFT-SCAN and SCAN+U frameworks for solar thermochemical applications

Gopalakrishnan Sai Gautam and Emily A. Carter

Phys. Rev. Materials, 2018, 2
DOI: 10.1103/PhysRevMaterials.2.095401

Materials informatics for dielectric materials

Yuji Umeda, Hiroyuki Hayashi, Hiroki Moriwake and Isao Tanaka

Jpn. J. Appl. Phys., 2018, 57, 11UB01
DOI: 10.7567/JJAP.57.11UB01

Accelerated design and discovery of perovskites with high conductivity for energy applications through machine learning

Pikee Priya and N. R. Aluru

npj Comput Mater, 2021, 7
DOI: 10.1038/s41524-021-00551-3

Analysis of Charged State Stability for Monoclinic LiMnBO3 Cathode

Jae Chul Kim, Xin Li, Charles J. Moore, Shou-Hang Bo, Peter G. Khalifah, Clare P. Grey and Gerbrand Ceder

Chem. Mater., 2014, 26, 4200
DOI: 10.1021/cm5014174

2D Materials Bridging Experiments and Computations for Electro/Photocatalysis

Xu Zhang, An Chen, Letian Chen and Zhen Zhou

Advanced Energy Materials, 2022, 12
DOI: 10.1002/aenm.202003841

Improving the degree of crystallinity of magnetron-sputtered Ta3N5 thin films by augmenting the ion flux onto the substrate

M. Rudolph, A. Demeter, E. Foy, V. Tiron, L. Sirghi, T. Minea, B. Bouchet-Fabre and M.-C. Hugon

Thin Solid Films, 2017, 636, 48
DOI: 10.1016/j.tsf.2017.05.033

Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps

Nicole E. Kirchner-Hall, Wayne Zhao, Yihuang Xiong, Iurii Timrov and Ismaila Dabo

Applied Sciences, 2021, 11, 2395
DOI: 10.3390/app11052395

Stable and metastable rare-earth-free permanent magnets from a database of predicted crystal structures

Alena Vishina, Olle Eriksson and Heike C. Herper

Acta Materialia, 2023, 261, 119348
DOI: 10.1016/j.actamat.2023.119348

Prediction of quasi-one-dimensional superconductivity in metastable two-dimensional boron

Tong Chen, Qinyan Gu, Qun Chen, Xiaomeng Wang, Chris J. Pickard, Richard J. Needs, Dingyu Xing and Jian Sun

Phys. Rev. B, 2020, 101
DOI: 10.1103/PhysRevB.101.054518

Machine Learning for Accelerated Discovery of Solar Photocatalysts

Hassan Masood, Cui Ying Toe, Wey Yang Teoh, Vidhyasaharan Sethu and Rose Amal

ACS Catal., 2019, 9, 11774
DOI: 10.1021/acscatal.9b02531

Partial nitridation of Li4SiO4 and ionic conductivity of Li4.1SiO3.9N0.1

Hanseul Kim and Young-Il Kim

Ceramics International, 2018, 44, 9058
DOI: 10.1016/j.ceramint.2018.02.111

High-throughput screening of perovskite oxynitride and oxide materials for visible-light photocatalysis

Keisuke Sawada and Takahito Nakajima

APL Materials, 2018, 6
DOI: 10.1063/1.5041784

Efficient Computational Screening of Organic Polymer Photovoltaics

Ilana Y. Kanal, Steven G. Owens, Jonathon S. Bechtel and Geoffrey R. Hutchison

J. Phys. Chem. Lett., 2013, 4, 1613
DOI: 10.1021/jz400215j

Simultaneous interfacial interaction and built-in electric field regulation of GaZnON@NG for high-performance lithium-ion storage

Changlong Sun, Fuzhou Chen, Xiaofu Tang, Dongdong Zhang, Ke Zheng, Guang Zhu, Usman Bin Shahid, Zili Liu, Minhua Shao and Jiahai Wang

Nano Energy, 2022, 99, 107369
DOI: 10.1016/j.nanoen.2022.107369

MagGen: A Graph-Aided Deep Generative Model for Inverse Design of Permanent Magnets

Sourav Mal, Gaurav Seal and Prasenjit Sen

J. Phys. Chem. Lett., 2024, 15, 3221
DOI: 10.1021/acs.jpclett.4c00068

Halide Pb-Free Double–Perovskites: Ternary vs. Quaternary Stoichiometry

Maurizia Palummo, Daniele Varsano, Eduardo Berríos, Koichi Yamashita and Giacomo Giorgi

Energies, 2020, 13, 3516
DOI: 10.3390/en13143516

Synthesis of (Ga1–xZnx)(N1–xOx) with Enhanced Visible-Light Absorption and Reduced Defects by Suppressing Zn Volatilization

Dennis P. Chen and Sara E. Skrabalak

Inorg. Chem., 2016, 55, 3822
DOI: 10.1021/acs.inorgchem.5b02866

Atomic Scale Design of MXenes and Their Parent Materials─From Theoretical and Experimental Perspectives

Jie Zhou, Martin Dahlqvist, Jonas Björk and Johanna Rosen

Chem. Rev., 2023, 123, 13291
DOI: 10.1021/acs.chemrev.3c00241

Nanolaminated Fe2AB2 and Mn2AB2 (A = Al,Si,Ga,In) materials and the assessment of their electronic correlations

Edirisuriya M. Dilanga Siriwardane, Turan Birol, Onur Erten and Deniz Çakır

Phys. Rev. Materials, 2022, 6
DOI: 10.1103/PhysRevMaterials.6.124005

Polymeric Hydronitrogen N4H: A Promising High-Energy-Density Material and High-Temperature Superconductor

Wei Dai, Shi He, Kewei Ding and Cheng Lu

ACS Appl. Mater. Interfaces, 2022, 14, 49986
DOI: 10.1021/acsami.2c16293

Lithium Imide Synergy with 3d Transition‐Metal Nitrides Leading to Unprecedented Catalytic Activities for Ammonia Decomposition

Jianping Guo, Peikun Wang, Guotao Wu, Anan Wu, Daqiang Hu, Zhitao Xiong, Junhu Wang, Pei Yu, Fei Chang, Zheng Chen and Ping Chen

Angewandte Chemie, 2015, 127, 2993
DOI: 10.1002/ange.201410773

Machine learning-aided Genetic algorithm in investigating the structure–property relationship of SmFe12-based structures

Duong-Nguyen Nguyen and Hieu-Chi Dam

Journal of Applied Physics, 2023, 133
DOI: 10.1063/5.0134821

Unexpected Metastable High-Temperature Superconducting Hydride LaCaH12 with an Irregular Cage Structure at High Pressure

Zhen Liu, Wenjie Hou, Jorge Botana, Yunfei Sun, Yuanhui Sun, Wencai Yi and Yuanzheng Chen

J. Phys. Chem. C, 2023, 127, 23870
DOI: 10.1021/acs.jpcc.3c05654

First-principles study on crystal structures and superconductivity of ternary metal hydride La-Sr-H under high pressure

Ling Chen, Qiwen Jiang, Zihan Zhang, Zhengtao Liu, Zihao Huo, Hao Ma, Shumin Guo, Shouwen Yang and Defang Duan

Microstructures, 2025, 5
DOI: 10.20517/microstructures.2024.21

Combining reactive sputtering and rapid thermal processing for synthesis and discovery of metal oxynitrides

Lan Zhou, Santosh K. Suram, Natalie Becerra-Stasiewicz, Slobodan Mitrovic, Kevin Kan, Ryan J.R. Jones and John M. Gregoire

J. Mater. Res., 2015, 30, 2928
DOI: 10.1557/jmr.2015.140

Structural changes in the lithium cobalt dioxide electrode: A combined approach with cluster expansion and Bayesian optimization

Fumiaki Kuroda, Satoshi Hagiwara and Minoru Otani

Phys. Rev. Materials, 2023, 7
DOI: 10.1103/PhysRevMaterials.7.115402

High‐throughput computational materials screening and discovery of optoelectronic semiconductors

Shulin Luo, Tianshu Li, Xinjiang Wang, Muhammad Faizan and Lijun Zhang

WIREs Comput Mol Sci, 2021, 11
DOI: 10.1002/wcms.1489

Data-driven high-throughput search for the accelerated discovery of rare-earth-free permanent magnets

Junaid Jami, Nitish Bhagat and Amrita Bhattacharya

Phys. Rev. Materials, 2025, 9
DOI: 10.1103/tppf-n3kb

Theoretical study on the Y-Ba-H hydrides at high pressure

Haifeng Liu, Rong Cheng, Kaiping Yang, Bingyu Li, Lingyan Chen and Wencai Lu

Physics Letters A, 2021, 390, 127109
DOI: 10.1016/j.physleta.2020.127109

Computational discovery of stable and metastable ternary oxynitrides

Abhishek Sharan and Stephan Lany

The Journal of Chemical Physics, 2021, 154
DOI: 10.1063/5.0050356

Oxynitride, Oxyfluoride, and Nitrofluoride Perovskites: Theoretical Evaluation of Photon Absorption Properties for Solar Water Splitting

Manjari Jain, Deepika Gill, Sanchi Monga and Saswata Bhattacharya

J. Phys. Chem. C, 2023, 127, 15620
DOI: 10.1021/acs.jpcc.3c03449

First-principles study on the superconductivity of Zr4H and Hf4H at ambient pressure

Hai-Jun Peng, Wei-Wei Li, Yu-Wei Chen, Ting Song, Xi-Long Dou and Xiao-Wei Sun

Vacuum, 2025, 238, 114319
DOI: 10.1016/j.vacuum.2025.114319

The Hubbard-U correction and optical properties of d metal oxide photocatalysts

Joshua J. Brown and Alister J. Page

The Journal of Chemical Physics, 2020, 153
DOI: 10.1063/5.0027080

Phase Transformation of Colloidal Cs3Cu2Cl5 Nanocrystals to CsMCl (M = Zn, Bi, Cd) by Cation Exchange and Their Thermodynamic Study by Density Functional Theory Calculations

Hyo-Geun Kwon, Seung Min Lee, Jehyeon Ryu, Ju Hyun Park, Sang Kyu Kwak and Sang-Wook Kim

Chem. Mater., 2023, 35, 1301
DOI: 10.1021/acs.chemmater.2c03336

Prediction of dielectric constants using a combination of first principles calculations and machine learning

Yuji Umeda, Hiroyuki Hayashi, Hiroki Moriwake and Isao Tanaka

Jpn. J. Appl. Phys., 2019, 58, SLLC01
DOI: 10.7567/1347-4065/ab34d6

High-performance ternary alkali nitrides for renewable energy applications

Jiban Kangsabanik and Aftab Alam

Phys. Rev. Materials, 2019, 3
DOI: 10.1103/PhysRevMaterials.3.105405

Evolutionary search for cobalt-rich compounds in the yttrium-cobalt-boron system

Takahiro Ishikawa, Taro Fukazawa, Guangzong Xing, Terumasa Tadano and Takashi Miyake

Phys. Rev. Materials, 2021, 5
DOI: 10.1103/PhysRevMaterials.5.054408

The Case for a Defect Genome Initiative

Qimin Yan, Swastik Kar, Sugata Chowdhury and Arun Bansil

Advanced Materials, 2024, 36
DOI: 10.1002/adma.202303098

Probing the Superconductivity Limit of Li‐Doped Graphene

Qiuping Yang, Huimin Zhang, Jijun Zhao and Xue Jiang

Adv Funct Materials, 2024, 34
DOI: 10.1002/adfm.202406023

Hydrogen Pentagraphenelike Structure Stabilized by Hafnium: A High-Temperature Conventional Superconductor

Hui Xie, Yansun Yao, Xiaolei Feng, Defang Duan, Hao Song, Zihan Zhang, Shuqing Jiang, Simon A. T. Redfern, Vladimir Z. Kresin, Chris J. Pickard and Tian Cui

Phys. Rev. Lett., 2020, 125
DOI: 10.1103/PhysRevLett.125.217001

State-of-the-art progress in the rational design of layered double hydroxide based photocatalysts for photocatalytic and photoelectrochemical H2/O2 production

Zhong-zhu Yang, Chang Zhang, Guang-ming Zeng, Xiao-fei Tan, Dan-lian Huang, Jun-wu Zhou, Qian-zhen Fang, Kai-hua Yang, Hou Wang, Jie Wei and Kai Nie

Coordination Chemistry Reviews, 2021, 446, 214103
DOI: 10.1016/j.ccr.2021.214103

Evaluation of the band-gap of Ruddlesden–Popper tantalates

J.M. Ramirez-de-Arellano, Sabina Ruiz-Chavarría, Hoover Valencia-Sánchez, Gustavo Tavizon and Pablo de la Mora

Computational Materials Science, 2014, 93, 160
DOI: 10.1016/j.commatsci.2014.06.043

Monoclinic YFe12 phases predicted from first principles

Takahiro Ishikawa, Taro Fukazawa and Takashi Miyake

Phys. Rev. Materials, 2020, 4
DOI: 10.1103/PhysRevMaterials.4.104408

Estimating DFT calculated voltage using machine learning regression models

Rapela R. Maphanga, Tshepiso Mokoena and Mahlatse Ratsoma

Materials Today: Proceedings, 2021, 38, 773
DOI: 10.1016/j.matpr.2020.04.204

Band Gap Modulation of Tantalum(V) Perovskite Semiconductors by Anion Control

Young-Il Kim and Patrick M. Woodward

Catalysts, 2019, 9, 161
DOI: 10.3390/catal9020161

Identify crystal structures by a new paradigm based on graph theory for building materials big data

Mouyi Weng, Zhi Wang, Guoyu Qian, Yaokun Ye, Zhefeng Chen, Xin Chen, Shisheng Zheng and Feng Pan

Sci. China Chem., 2019, 62, 982
DOI: 10.1007/s11426-019-9502-5

Elucidating the Impact of Chalcogen Content on the Photovoltaic Properties of Oxychalcogenide Perovkskites: NaMO3−xQx (M=Nb, Ta; Q=S, Se, Te)

Heesoo Park, Fahhad H Alharbi, Stefano Sanvito, Nouar Tabet and Fedwa El‐Mellouhi

ChemPhysChem, 2018, 19, 703
DOI: 10.1002/cphc.201701206

On topological materials as photocatalysts for water splitting by visible light

Ahmad Ranjbar, Hossein Mirhosseini and Thomas D Kühne

J. Phys. Mater., 2022, 5, 015001
DOI: 10.1088/2515-7639/ac363d

Oxygen Evolution at the BiVO4–Water Interface: Mechanism of the Water Dehydrogenation Reaction

Sai Lyu, Julia Wiktor and Alfredo Pasquarello

ACS Catal., 2022, 12, 11734
DOI: 10.1021/acscatal.2c03331

Gradient boosted and statistical feature selection workflow for materials property predictions

Son Gyo Jung, Guwon Jung and Jacqueline M. Cole

The Journal of Chemical Physics, 2023, 159
DOI: 10.1063/5.0171540

Research Progress on Photocatalytic CO2 Reduction Based on Perovskite Oxides

Qing‐shan Wang, Yi‐chao Yuan, Chu‐fan Li, Zhen‐rui Zhang, Cheng Xia, Wei‐guo Pan and Rui‐tang Guo

Small, 2023, 19
DOI: 10.1002/smll.202301892

How Does Chemistry Influence Electron Effective Mass in Oxides? A High-Throughput Computational Analysis

Geoffroy Hautier, Anna Miglio, David Waroquiers, Gian-Marco Rignanese and Xavier Gonze

Chem. Mater., 2014, 26, 5447
DOI: 10.1021/cm404079a

Development of a photoelectrochemically self-improving Si/GaN photocathode for efficient and durable H2 production

Guosong Zeng, Tuan Anh Pham, Srinivas Vanka, Guiji Liu, Chengyu Song, Jason K. Cooper, Zetian Mi, Tadashi Ogitsu and Francesca M. Toma

Nat. Mater., 2021, 20, 1130
DOI: 10.1038/s41563-021-00965-w

Computational Discovery of Stable Heteroanionic Oxychalcogenides ABXO (A, B = Metals; X = S, Se, and Te) and Their Potential Applications

Jiangang He, Zhenpeng Yao, Vinay I. Hegde, S. Shahab Naghavi, Jiahong Shen, Kyle M. Bushick and Chris Wolverton

Chem. Mater., 2020, 32, 8229
DOI: 10.1021/acs.chemmater.0c01902

An ab-initio study of P-type ZrCoY (Y Sb and Bi) half – Heusler semiconductors

Lynet Allan, Winfred M. Mulwa, Julius M. Mwabora, Robinson J. Musembi and R.E. Mapasha

Heliyon, 2023, 9, e18531
DOI: 10.1016/j.heliyon.2023.e18531

Epitaxial growth of rock salt MgZrN2 semiconductors on MgO and GaN

Sage R. Bauers, John Mangum, Steven P. Harvey, John D. Perkins, Brian Gorman and Andriy Zakutayev

Applied Physics Letters, 2020, 116
DOI: 10.1063/1.5140469

Electronic Structure and Photocatalytic Water-Splitting Properties of Ag2ZnSn(S1–xSex)4

Tao Jing, Ying Dai, Xiangchao Ma, Wei Wei and Baibiao Huang

J. Phys. Chem. C, 2015, 119, 27900
DOI: 10.1021/acs.jpcc.5b09522

Autonomous Design of Photoferroic Ruddlesden-Popper Perovskites for Water Splitting Devices

Alexandra Craft Ludvigsen, Zhenyun Lan and Ivano E. Castelli

Materials, 2022, 15, 309
DOI: 10.3390/ma15010309

Understanding the Photoelectrochemical Properties of Theoretically Predicted Water‐Splitting Catalysts for Effective Materials Discovery

Rowan R. Katzbaer, Monica J. Theibault, Nicole E. Kirchner‐Hall, Zhiqiang Mao, Ismaila Dabo, Héctor D. Abruña and Raymond E. Schaak

Advanced Energy Materials, 2022, 12
DOI: 10.1002/aenm.202201869

Discovery of a Novel Sn(II)‐Based Oxide β‐SnMoO4 for Daylight‐Driven Photocatalysis

Hiroyuki Hayashi, Shota Katayama, Takahiro Komura, Yoyo Hinuma, Tomoyasu Yokoyama, Ko Mibu, Fumiyasu Oba and Isao Tanaka

Advanced Science, 2017, 4
DOI: 10.1002/advs.201600246

Modelling materials for solar fuel synthesis by artificial photosynthesis; predicting the optical, electronic and redox properties of photocatalysts

Pierre Guiglion, Enrico Berardo, Cristina Butchosa, Milena C C Wobbe and Martijn A Zwijnenburg

J. Phys.: Condens. Matter, 2016, 28, 074001
DOI: 10.1088/0953-8984/28/7/074001

Accelerated identification of equilibrium structures of multicomponent inorganic crystals using machine learning potentials

Sungwoo Kang, Wonseok Jeong, Changho Hong, Seungwoo Hwang, Youngchae Yoon and Seungwu Han

npj Comput Mater, 2022, 8
DOI: 10.1038/s41524-022-00792-w

A fresh class of superconducting and hard pentaborides

Hui Xie, Hong Wang, Fang Qin, Wei Han, Suxin Wang, Youchun Wang, Fubo Tian and Defang Duan

Matter and Radiation at Extremes, 2023, 8
DOI: 10.1063/5.0157250

Comparison of approximations in density functional theory calculations: Energetics and structure of binary oxides

Yoyo Hinuma, Hiroyuki Hayashi, Yu Kumagai, Isao Tanaka and Fumiyasu Oba

Phys. Rev. B, 2017, 96
DOI: 10.1103/PhysRevB.96.094102

Highly efficient hydrogen generation in water using 1D CdS nanorods integrated with 2D SnS2 nanosheets under solar light irradiation

A. Putta Rangappa, D. Praveen Kumar, Madhusudana Gopannagari, D. Amaranatha Reddy, Yul Hong, Yujin Kim and Tae Kyu Kim

Applied Surface Science, 2020, 508, 144803
DOI: 10.1016/j.apsusc.2019.144803

Synthesis of CdS–SnS photocatalyst by chemical co-precipitation for photocatalytic degradation of methylene blue and rhodamine B under irradiation by visible light

Somayeh Alikarami, Ali Soltanizade and Fereshteh Rashchi

Journal of Physics and Chemistry of Solids, 2022, 171, 110993
DOI: 10.1016/j.jpcs.2022.110993

Machine learning assisted search for Fe–Co–C ternary compounds with high magnetic anisotropy

Weiyi Xia, Masahiro Sakurai, Timothy Liao, Renhai Wang, Chao Zhang, Huaijun Sun, Kai-Ming Ho, James R. Chelikowsky and Cai-Zhuang Wang

APL Machine Learning, 2024, 2
DOI: 10.1063/5.0208761

Computational discovery of stableM2AXphases

Michael Ashton, Richard G. Hennig, Scott R. Broderick, Krishna Rajan and Susan B. Sinnott

Phys. Rev. B, 2016, 94
DOI: 10.1103/PhysRevB.94.054116

Effect of partial nitridation on the dielectric constant of A5Ta4O15 (A=Sr, Ba)

Hyeon-Dong Han, Jung-Mi Kim and Young-Il Kim

Ceramics International, 2017, 43, 766
DOI: 10.1016/j.ceramint.2016.10.007

Prediction of half-metallicity and spin-gapless semiconducting behavior in the new series of FeCr-based quaternary Heusler alloys: An Ab initio study

R. Dhakal, S. Nepal, I. Galanakis, R.P. Adhikari and G.C. Kaphle

Journal of Alloys and Compounds, 2021, 882, 160500
DOI: 10.1016/j.jallcom.2021.160500

Pressure-tuned one- to quasi-two-dimensional structural phase transition and superconductivity in LiP15

Deju Zhang, Xinyi Chen, Peng Jiang, Yunguo Li, Xiaohong Zheng, Zhen Liu, Maosheng Miao, Hong-Mei Huang and Yan-Ling Li

Phys. Rev. B, 2022, 105
DOI: 10.1103/PhysRevB.105.094109

Nitride tuning of transition metal perovskites

Amparo Fuertes

APL Materials, 2020, 8
DOI: 10.1063/1.5140056

Recent Advances in Transition Metal Nitride‐Based Materials for Photocatalytic Applications

Zhixing Cheng, Weiliang Qi, Cheng Heng Pang, Tiju Thomas, Tao Wu, Siqi Liu and Minghui Yang

Adv Funct Materials, 2021, 31
DOI: 10.1002/adfm.202100553

Accelerating stability of ABX3 perovskites analysis with machine learning

Yunlai Zhu, Jishun Zhang, Zihan Qu, Shuo Jiang, Yu Liu, Zuheng Wu, Fei Yang, Wei Hu, Zuyu Xu and Yuehua Dai

Ceramics International, 2024, 50, 6250
DOI: 10.1016/j.ceramint.2023.11.349

Synthesis, Crystal Structures and NMR Characterization of Molecular Silver Tin Chalcogenide Complexes

Daniel Fuhrmann and Harald Krautscheid

Zeitschrift anorg allge chemie, 2022, 648
DOI: 10.1002/zaac.202200099

State-of-the-art progress in the use of ternary metal oxides as photoelectrode materials for water splitting and organic synthesis

Huichao He, Aizhen Liao, Wenlong Guo, Wenjun Luo, Yong Zhou and Zhigang Zou

Nano Today, 2019, 28, 100763
DOI: 10.1016/j.nantod.2019.100763

β -TaON thin films: production by reactive magnetron sputtering and the question of non-stoichiometry

K Salamon, M Mičetić, J Sancho-Parramon, I Bogdanović Radović, Z Siketić, I Šarić, M Petravić and S Bernstorff

J. Phys. D: Appl. Phys., 2019, 52, 305304
DOI: 10.1088/1361-6463/ab1d09

A Review on Photocatalytic Water Splitting

Kushal Qanugo, Diotima Bose, K K Thakur, S. Tummala, S. Kosaraju, P. Bobba and S. Singh

E3S Web Conf., 2021, 309, 01032
DOI: 10.1051/e3sconf/202130901032

Excitonic effects in absorption spectra of carbon dioxide reduction photocatalysts

Tathagata Biswas and Arunima K. Singh

npj Comput Mater, 2021, 7
DOI: 10.1038/s41524-021-00640-3

First Principles Study on Ta3N5:Ti3O3N2 Solid Solution As a Water-Splitting Photocatalyst

Yabi Wu and Gerbrand Ceder

J. Phys. Chem. C, 2013, 117, 24710
DOI: 10.1021/jp407911g

Revisiting the materials and mechanism of metal oxynitrides for photocatalysis

M. Sakar, R. Mithun Prakash, Kiran Shinde and Geetha R. Balakrishna

International Journal of Hydrogen Energy, 2020, 45, 7691
DOI: 10.1016/j.ijhydene.2019.04.222

Refined phase diagram and kagome-lattice superconductivity in Mg-Si system

Da-Bao Zha, Peng Jiang, Hong-Mei Huang and Yan-Ling Li

Phys. Rev. Materials, 2023, 7
DOI: 10.1103/PhysRevMaterials.7.114805

Origin of the Visible Light Absorption of Boron/Nitrogen Co-doped Anatase TiO2

Chenghua Sun and Debra J. Searles

J. Phys. Chem. C, 2013, 117, 26454
DOI: 10.1021/jp408858u

Oxygen-Impurity-Induced Direct–Indirect Band Gap in Perovskite SrTaO2N

Xin Wang, Huiting Huang, Mengting Zhao, Weichang Hao, Zhaosheng Li and Zhigang Zou

J. Phys. Chem. C, 2017, 121, 6864
DOI: 10.1021/acs.jpcc.7b01279

Collaborative crystal structure prediction

Sangheum Hwang, Jiho Yoo, Chanhee Lee and Sang Hyun Lee

Expert Systems with Applications, 2016, 63, 222
DOI: 10.1016/j.eswa.2016.07.001

Describing Excited State Relaxation and Localization in TiO2 Nanoparticles Using TD-DFT

Enrico Berardo, Han-Shi Hu, Hubertus J. J. van Dam, Stephen A. Shevlin, Scott M. Woodley, Karol Kowalski and Martijn A. Zwijnenburg

J. Chem. Theory Comput., 2014, 10, 5538
DOI: 10.1021/ct500787x

Material Discovery and Design Principles for Stable, High Activity Perovskite Cathodes for Solid Oxide Fuel Cells

Ryan Jacobs, Tam Mayeshiba, John Booske and Dane Morgan

Advanced Energy Materials, 2018, 8
DOI: 10.1002/aenm.201702708

Tin Oxynitride-Based Ferroelectric Semiconductors for Solar Energy Conversion Applications

Steven T. Hartman, Arashdeep S. Thind and Rohan Mishra

Chem. Mater., 2020, 32, 9542
DOI: 10.1021/acs.chemmater.0c02439

Diffusion probabilistic models enhance variational autoencoder for crystal structure generative modeling

Teerachote Pakornchote, Natthaphon Choomphon-anomakhun, Sorrjit Arrerut, Chayanon Atthapak, Sakarn Khamkaeo, Thiparat Chotibut and Thiti Bovornratanaraks

Sci Rep, 2024, 14
DOI: 10.1038/s41598-024-51400-4

P–N co-doping induced structural recovery of TiO 2 for overall water splitting under visible light irradiation

Peng Zheng, Haijun Wu, Jialin Guo, Jianhui Dong, Suping Jia and Zhenping Zhu

Journal of Alloys and Compounds, 2014, 615, 79
DOI: 10.1016/j.jallcom.2014.06.003

Solar Water Oxidation by Multicomponent TaON Photoanodes Functionalized with Nickel Oxide

Satnam Singh Gujral, Alexandr N. Simonov, Xi‐Ya Fang, Masanobu Higashi, Ryu Abe and Leone Spiccia

ChemPlusChem, 2016, 81, 1107
DOI: 10.1002/cplu.201600242

High-temperature superconductivity in clathrate thorium-doped hexahydrides A1−xThxH6 ( A = La, Ac, and Y) at moderate pressure

Wenxuan Chen, Tiancheng Ma, Zihao Huo, Hongyu Yu, Tian Cui and Defang Duan

Phys. Rev. B, 2024, 109
DOI: 10.1103/PhysRevB.109.224505

Theoretical and Experimental Investigations into Novel Oxynitride Discovery in the GaN-TiO2 System at High Pressure

Alwin James, M. Esfahani, William Woerner, Alexandra Sinclair, Lars Ehm, Artem Oganov and John Parise

Crystals, 2018, 8, 15
DOI: 10.3390/cryst8020015

Crystal and band structures of N-doped Ti3O5 coatings: Experiments and first-principles calculations

Meng-Yu Lin, Xin-Xian Yang and Fu-Hsing Lu

Thin Solid Films, 2024, 803, 140484
DOI: 10.1016/j.tsf.2024.140484

High-Throughput Screening of Molecule/Polymer Photocatalysts for the Hydrogen Evolution Reaction

Lei Shi and Alessandro Troisi

ACS Catal., 2025, 15, 6690
DOI: 10.1021/acscatal.5c01785

Generating Information-Rich High-Throughput Experimental Materials Genomes using Functional Clustering via Multitree Genetic Programming and Information Theory

Santosh K. Suram, Joel A. Haber, Jian Jin and John M. Gregoire

ACS Comb. Sci., 2015, 17, 224
DOI: 10.1021/co5001579

Effect of Nitrogen and Phosphorus Dopants on the Electronic Properties of ZrO2 Nanotubes

P. N. D’yachkov

Russ. J. Inorg. Chem., 2018, 63, 1076
DOI: 10.1134/S0036023618080041

A review on the synthesis of transition metal nitride nanostructures and their energy related applications

Qiao Luo, Congcong Lu, Lingran Liu and Maiyong Zhu

Green Energy & Environment, 2023, 8, 406
DOI: 10.1016/j.gee.2022.07.002

Combined Theoretical and in Situ Scattering Strategies for Optimized Discovery and Recovery of High-Pressure Phases: A Case Study of the GaN–Nb2O5 System

William R. Woerner, Guang-Rui Qian, Artem R. Oganov, Peter W. Stephens, H. A. Naveen Dharmagunawardhane, Alexandra Sinclair and John B. Parise

Inorg. Chem., 2016, 55, 3384
DOI: 10.1021/acs.inorgchem.5b02791

Crystal structures and high-temperature superconductivity in molybdenum–hydrogen binary system under high pressure

Aiqin Yang, Xiangru Tao, Yundi Quan and Peng Zhang

Physica B: Condensed Matter, 2024, 677, 415706
DOI: 10.1016/j.physb.2024.415706

Highly efficient and stable hydrogen evolution from water with CdS as photosensitizer—A noble-metal-free system

Jian-Ping Zou, Si-Liang Lei, Jian Yu, Sheng-Lian Luo, Xu-Biao Luo, Xing-Hua Tang, Wei-Li Dai, Jing Sun, Guo-Cong Guo and Chak-Tong Au

Applied Catalysis B: Environmental, 2014, 150-151, 466
DOI: 10.1016/j.apcatb.2013.12.047

Origin of Chemically Ordered Atomic Laminates (i-MAX): Expanding the Elemental Space by a Theoretical/Experimental Approach

Martin Dahlqvist, Andrejs Petruhins, Jun Lu, Lars Hultman and Johanna Rosen

ACS Nano, 2018, 12, 7761
DOI: 10.1021/acsnano.8b01774

First-principles study on the conventional superconductivity of N-doped fcc-LuH3

Zihao Huo, Defang Duan, Tiancheng Ma, Zihan Zhang, Qiwen Jiang, Decheng An, Hao Song, Fubo Tian and Tian Cui

Matter and Radiation at Extremes, 2023, 8
DOI: 10.1063/5.0151844

Layered Double Perovskites

Hayden A. Evans, Lingling Mao, Ram Seshadri and Anthony K. Cheetham

Annu. Rev. Mater. Res., 2021, 51, 351
DOI: 10.1146/annurev-matsci-092320-102133

Sputter -coated N-enriched mixed metal oxides (Ta2O5-Nb2O5-N) composite: A resilient solar driven photocatalyst for water purification

S. Thanka Rajan, Jaganathan Senthilnathan and A. Arockiarajan

Journal of Hazardous Materials, 2023, 452, 131283
DOI: 10.1016/j.jhazmat.2023.131283

Scalable Bulk Synthesis of Phase‐Pure γ‐Sn3N4 as a Model for an Argon‐Flow‐Mediated Metathesis Reaction

Mirjam Zipkat, Aylin Koldemir, Theresa Block, Claude Ceniza, Teak D. Boyko, Sebastian Kläger, Reinhard M. Pritzl, Alexander Moewes, Rainer Pöttgen, Stefan S. Rudel and Wolfgang Schnick

Chemistry A European J, 2025, 31
DOI: 10.1002/chem.202403745

Simultaneous Ni nanoparticles decoration and Ni doping of CdS nanorods for synergistically promoting photocatalytic H2 evolution

Baiyan Zhang, Chaoqiu Chen, Jian Liu, Wei Qiao, Jixiao Zhao, Jie Yang, Yu Yu, Shuai Chen and Yong Qin

Applied Surface Science, 2020, 508, 144869
DOI: 10.1016/j.apsusc.2019.144869

Performance of genetic algorithms in search for water splitting perovskites

Anubhav Jain, Ivano E. Castelli, Geoffroy Hautier, David H. Bailey and Karsten W. Jacobsen

J Mater Sci, 2013, 48, 6519
DOI: 10.1007/s10853-013-7448-9

pH-Dependent Surface Chemistry from First Principles: Application to the BiVO4(010)–Water Interface

Francesco Ambrosio, Julia Wiktor and Alfredo Pasquarello

ACS Appl. Mater. Interfaces, 2018, 10, 10011
DOI: 10.1021/acsami.7b16545

Insulating titanium oxynitride for visible light photocatalysis

Yuta Aoki, Masahiro Sakurai, Sinisa Coh, James R. Chelikowsky, Steven G. Louie, Marvin L. Cohen and Susumu Saito

Phys. Rev. B, 2019, 99
DOI: 10.1103/PhysRevB.99.075203

Route to a Superconducting Phase above Room Temperature in Electron-Doped Hydride Compounds under High Pressure

Ying Sun, Jian Lv, Yu Xie, Hanyu Liu and Yanming Ma

Phys. Rev. Lett., 2019, 123
DOI: 10.1103/PhysRevLett.123.097001

Evaluation of Photocatalysts for Water Splitting through Combined Analysis of Surface Coverage and Energy-Level Alignment

Zhendong Guo, Francesco Ambrosio and Alfredo Pasquarello

ACS Catal., 2020, 10, 13186
DOI: 10.1021/acscatal.0c03006

Doping strategies for β-Ga2O3 based on high-throughput first-principles calculations

Chengzhou Zhang, Xiaoqian Fu and Honggang Wang

Materials Today Communications, 2024, 40, 109994
DOI: 10.1016/j.mtcomm.2024.109994

Simulated evolution of fluorophores for light emitting diodes

Yinan Shu and Benjamin G. Levine

The Journal of Chemical Physics, 2015, 142
DOI: 10.1063/1.4914294

Ammonothermal Synthesis of EAMO2N (EA = Sr, Ba; M = Nb, Ta) Perovskites and 14N Solid‐State NMR Spectroscopic Investigations of AM(O,N)3 (A = Ca, Sr, Ba, La)

Niklas Cordes, Thomas Bräuniger and Wolfgang Schnick

Eur J Inorg Chem, 2018, 2018, 5019
DOI: 10.1002/ejic.201800827

Defect Engineering of Mo2–xCTz MXenes through Precursor Alloying and Effects on Electrochemical Properties

Rodrigo M. Ronchi, Ningjun Chen, Joseph Halim, Per O. Å. Persson and Johanna Rosen

Chem. Mater., 2025, 37, 4005
DOI: 10.1021/acs.chemmater.5c00143

Synergistic Machine Learning Guided Discovery of ABa3(BSe3)2X (A = Rb, Cs; X = Cl, Br, I): A Promising Family as Property‐Balanced IR Functional Materials

Yihan Yun, Mengfan Wu, Zhihua Yang, Guangmao Li and Shilie Pan

Advanced Science, 2025, 12
DOI: 10.1002/advs.202417851

Comparison of the effect of hydrogen incorporation and oxygen vacancies on the properties of anatase TiO2: electronics, optical absorption, and interaction with water

Hui Jin, Lianzhou Wang, Debra J. Searles and Chenghua Sun

Chin. Sci. Bull., 2014, 59, 2175
DOI: 10.1007/s11434-014-0229-2

Orthorhombic ScB3 and hexagonal ScB6 with high hardness

Kaixuan Zhao, Qianyi Wang, Wenjing Li, Qiuping Yang, Hong Yu, Fanjunjie Han, Hanyu Liu and Shoutao Zhang

Phys. Rev. B, 2022, 105
DOI: 10.1103/PhysRevB.105.094104

Engineering structural variations in oxynitrides to boost photocatalytic hydrogen evolution: current advances and future directions

Hritika Dangwal, Shashank Sundriyal, Sanjeev Kumar and Bhavana Gupta

Current Opinion in Solid State and Materials Science, 2026, 41, 101250
DOI: 10.1016/j.cossms.2025.101250

Data-driven material discovery for photocatalysis: a short review

Jinbo Pan and Qimin Yan

J. Semicond., 2018, 39, 071001
DOI: 10.1088/1674-4926/39/7/071001

Combinatorial Discovery of Lanthanum–Tantalum Oxynitride Solar Light Absorbers with Dilute Nitrogen for Solar Fuel Applications

Santosh K. Suram, Sean W. Fackler, Lan Zhou, Alpha T. N’Diaye, Walter S. Drisdell, Junko Yano and John M. Gregoire

ACS Comb. Sci., 2018, 20, 26
DOI: 10.1021/acscombsci.7b00143

Scale-invariant machine-learning model accelerates the discovery of quaternary chalcogenides with ultralow lattice thermal conductivity

Koushik Pal, Cheol Woo Park, Yi Xia, Jiahong Shen and Chris Wolverton

npj Comput Mater, 2022, 8
DOI: 10.1038/s41524-022-00732-8

Towards photoferroic materials by design: recent progress and perspectives

Ivano E Castelli, Thomas Olsen and Yunzhong Chen

J. Phys. Energy, 2020, 2, 011001
DOI: 10.1088/2515-7655/ab428c

Determination of the Catalytic Activity of a Peroxidase-like Nanozyme and Differences among Layered Double Hydroxides with Different Anions and Cations

MingZe Ma, Hai Wang, TieYing Zhang, XueJing Wang, ZhiHua Xu, RenYin Zhang, XiaoYu Ma and Feng Shi

ACS Omega, 2023, 8, 35779
DOI: 10.1021/acsomega.3c03287

Accelerating the discovery of materials for clean energy in the era of smart automation

Daniel P. Tabor, Loïc M. Roch, Semion K. Saikin, Christoph Kreisbeck, Dennis Sheberla, Joseph H. Montoya, Shyam Dwaraknath, Muratahan Aykol, Carlos Ortiz, Hermann Tribukait, Carlos Amador-Bedolla, Christoph J. Brabec, Benji Maruyama, Kristin A. Persson and Alán Aspuru-Guzik

Nat Rev Mater, 2018, 3, 5
DOI: 10.1038/s41578-018-0005-z

Spatial decomposition of magnetic anisotropy in magnets: Application to doped Fe16N2

Yang Sun, Yong-Xin Yao, Manh Cuong Nguyen, Cai-Zhuang Wang, Kai-Ming Ho and Vladimir Antropov

Phys. Rev. B, 2020, 102
DOI: 10.1103/PhysRevB.102.134429

Accelerated discovery and design of Fe-Co-Zr magnets with tunable magnetic anisotropy through machine learning and parallel computing

Weiyi Xia, Maxim Moraru, Ying Wai Li, Timothy Liao, James R. Chelikowsky and Cai-Zhuang Wang

Phys. Rev. Materials, 2026, 10
DOI: 10.1103/jx5f-kzl8

Zinc Titanium Nitride Semiconductor toward Durable Photoelectrochemical Applications

Ann L. Greenaway, Sijia Ke, Theodore Culman, Kevin R. Talley, John S. Mangum, Karen N. Heinselman, Ryan S. Kingsbury, Rebecca W. Smaha, Melissa K. Gish, Elisa M. Miller, Kristin A. Persson, John M. Gregoire, Sage R. Bauers, Jeffrey B. Neaton, Adele C. Tamboli and Andriy Zakutayev

J. Am. Chem. Soc., 2022, 144, 13673
DOI: 10.1021/jacs.2c04241

Electride states and superconductivity in unconventional stoichiometric aluminum borides

Jiahui Wei, Ting Zhong, Jiance Sun, Hanyu Liu, Li Zhu and Shoutao Zhang

Phys. Rev. B, 2025, 111
DOI: 10.1103/PhysRevB.111.184508

Scanning the latent phases and superconductivity in the Th-B system at high pressure

Yanqing Qin, Jiexi Song, Xinyu Chen, Diwei Shi, Fuqiang Yang, Yaocen Wang, Xiaoguang Yang and Chongde Cao

Computational Materials Science, 2024, 243, 113127
DOI: 10.1016/j.commatsci.2024.113127

High-Throughput Screening of Earth-Abundant Water Reduction Catalysts toward Photocatalytic Hydrogen Evolution

Rachel N. Motz, Eric M. Lopato, Timothy U. Connell and Stefan Bernhard

Inorg. Chem., 2021, 60, 774
DOI: 10.1021/acs.inorgchem.0c02790

High-temperature superconductivity in electrides dominated by hybridized p -orbital-like electride states

Zhao Liu, Defang Duan, Quan Zhuang and Tian Cui

Phys. Rev. B, 2023, 108
DOI: 10.1103/PhysRevB.108.L100507

Chemical reaction mechanisms of solid state ammonia and hydrogen under high pressure

Junyi Miao, Shi He, Kaihua He, Kewei Ding, Wei Dai and Cheng Lu

Phys. Rev. Materials, 2024, 8
DOI: 10.1103/PhysRevMaterials.8.083604

Regression model for stabilization energies associated with anion ordering in perovskite-type oxynitrides

Masanori Kaneko, Mikiya Fujii, Takashi Hisatomi, Koichi Yamashita and Kazunari Domen

Journal of Energy Chemistry, 2019, 36, 7
DOI: 10.1016/j.jechem.2019.01.012

Stability and bandgaps of layered perovskites for one- and two-photon water splitting

Ivano E Castelli, Juan María García-Lastra, Falco Hüser, Kristian S Thygesen and Karsten W Jacobsen

New J. Phys., 2013, 15, 105026
DOI: 10.1088/1367-2630/15/10/105026

One‐Dimensional Hydrogen Chains in Li–Hf–H System: A Pathway to High Superconductivity Under High Pressure

Kang Yang, Wenwen Cui, Tong Yang, Shicong Ding, Peiheng Lai, Kun Gao, Jingming Shi, Ming Yang, Tong Zhou and Yinwei Li

Advanced Science, 2025, 12
DOI: 10.1002/advs.202514126

First-Principles Study of Two-Dimensional Layered MoSi2N4 and WSi2N4 for Photocatalytic Water Splitting

Kun Liao, Xiao-Ai Yi, Yi-Xuan Li, Zong-Ji Huang, Qian-Qian Deng and Ying-Jun Gao

Russ. J. Phys. Chem., 2022, 96, 3283
DOI: 10.1134/S0036024423030159

New Light‐Harvesting Materials Using Accurate and Efficient Bandgap Calculations

Ivano E. Castelli, Falco Hüser, Mohnish Pandey, Hong Li, Kristian S. Thygesen, Brian Seger, Anubhav Jain, Kristin A. Persson, Gerbrand Ceder and Karsten W. Jacobsen

Advanced Energy Materials, 2015, 5
DOI: 10.1002/aenm.201400915

First principles material screening and trend discovery for the development of perovskite electrolytes for proton-conducting solid oxide fuel cells

Nicholas A. Szaro, Salai Cheettu Ammal, Fanglin Chen and Andreas Heyden

Journal of Power Sources, 2024, 603, 234411
DOI: 10.1016/j.jpowsour.2024.234411

Substitutional or Interstitial Site-Selective Nitrogen Doping in TiO2 Nanostructures

Jared Lynch, Cinzia Giannini, Jason K. Cooper, Anna Loiudice, Ian D. Sharp and Raffaella Buonsanti

J. Phys. Chem. C, 2015, 119, 7443
DOI: 10.1021/jp512775s

Accelerated discovery of a large family of quaternary chalcogenides with very low lattice thermal conductivity

Koushik Pal, Yi Xia, Jiahong Shen, Jiangang He, Yubo Luo, Mercouri G. Kanatzidis and Chris Wolverton

npj Comput Mater, 2021, 7
DOI: 10.1038/s41524-021-00549-x

Superconducting praseodymium superhydrides

Di Zhou, Dmitrii V. Semenok, Defang Duan, Hui Xie, Wuhao Chen, Xiaoli Huang, Xin Li, Bingbing Liu, Artem R. Oganov and Tian Cui

Sci. Adv., 2020, 6
DOI: 10.1126/sciadv.aax6849

Predicting the thermodynamic stability of perovskite oxides using machine learning models

Wei Li, Ryan Jacobs and Dane Morgan

Computational Materials Science, 2018, 150, 454
DOI: 10.1016/j.commatsci.2018.04.033

MAX phases – Past, present, and future

Martin Dahlqvist, Michel W. Barsoum and Johanna Rosen

Materials Today, 2024, 72, 1
DOI: 10.1016/j.mattod.2023.11.010

Theoretical insights into the effect of surface structure and anion ordering on the properties of SrTaO2N for photocatalytic water splitting

He Qu, Shuyuan Yang and Xin Zhou

Int J of Quantum Chemistry, 2024, 124
DOI: 10.1002/qua.27321

Photocatalytic properties of CoOx-loaded nano-crystalline perovskite oxynitrides ABO2N (A = Ca, Sr, Ba, La; B = Nb, Ta)

Florian Oehler and Stefan G. Ebbinghaus

Solid State Sciences, 2016, 54, 43
DOI: 10.1016/j.solidstatesciences.2015.09.003

One-Step Method Synthesis of Cobalt-Doped Gezn1.7on1.8 Particle for Enhanced Lithium-Ion Storage Performance

Kesheng Gao, Zeqing Miao, Ying Han, Dazhi Li, Wei Sun, Meng Zhang, Alan Meng, Changlong Sun and Zhen-Jiang Li

SSRN Journal, 2022
DOI: 10.2139/ssrn.4175198

Fe2C- and Mn2(W/Mo)B4-based rare-earth-free permanent magnets as a result of the high-throughput and data-mining search

Alena Vishina, O. Eriksson and H. C. Herper

Materials Research Letters, 2023, 11, 76
DOI: 10.1080/21663831.2022.2117576

Automated analysis of surface facets: the example of cesium telluride

Holger-Dietrich Saßnick and Caterina Cocchi

npj Comput Mater, 2024, 10
DOI: 10.1038/s41524-024-01224-7

Designing interfaces in energy materials applications with first-principles calculations

Keith T. Butler, Gopalakrishnan Sai Gautam and Pieremanuele Canepa

npj Comput Mater, 2019, 5
DOI: 10.1038/s41524-019-0160-9

Prediction of metastable YBH8 phases with high-T superconductivity: A first principle investigation

Fang-guang Kuang, Ji-chun Lian, Xiao-zhen Yan, Chuan-zhao Zhang, Jia-xin Dong, Wen-ming kang and Shu-ying Kang

Physica B: Condensed Matter, 2026, 727, 418288
DOI: 10.1016/j.physb.2026.418288

Structural stability, surface and photocatalytic properties of CdGeP2: A DFT study

Elkana Rugut, Daniel Joubert and Glenn Jones

Computational Materials Science, 2021, 187, 110099
DOI: 10.1016/j.commatsci.2020.110099

Computational screening of anode materials for potassium‐ion batteries

Seungho Yu, Sang‐Ok Kim, Hyung‐Seok Kim and Wonchang Choi

Int J Energy Res, 2019
DOI: 10.1002/er.4771

Discovery of earth-abundant nitride semiconductors by computational screening and high-pressure synthesis

Yoyo Hinuma, Taisuke Hatakeyama, Yu Kumagai, Lee A. Burton, Hikaru Sato, Yoshinori Muraba, Soshi Iimura, Hidenori Hiramatsu, Isao Tanaka, Hideo Hosono and Fumiyasu Oba

Nat Commun, 2016, 7
DOI: 10.1038/ncomms11962

Agents for sequential learning using multiple-fidelity data

Aini Palizhati, Steven B. Torrisi, Muratahan Aykol, Santosh K. Suram, Jens S. Hummelshøj and Joseph H. Montoya

Sci Rep, 2022, 12
DOI: 10.1038/s41598-022-08413-8

Study on superconductivity and thermal stability of Kagome lattice in NaSi2 compound under ambient pressure

Yincheng Li, Jieben Lin, Hui Zeng, Zhenning Guo, Rongqin Wu, Chungang Lin and Junhui Liang

Physica B: Condensed Matter, 2026, 725, 418221
DOI: 10.1016/j.physb.2025.418221

Artificial photosynthesis for high‐value‐added chemicals: Old material, new opportunity

Sungsoon Kim, Kwang Hee Kim, Cheoulwoo Oh, Kan Zhang and Jong Hyeok Park

Carbon Energy, 2022, 4, 21
DOI: 10.1002/cey2.159

Screening stable and metastable ABO3 perovskites using machine learning and the materials project

Haiying Liu, Jiucheng Cheng, Hongzhou Dong, Jianguang Feng, Beili Pang, Ziya Tian, Shuai Ma, Fengjin Xia, Chunkai Zhang and Lifeng Dong

Computational Materials Science, 2020, 177, 109614
DOI: 10.1016/j.commatsci.2020.109614

Syntheses and characterizations of complex perovskite oxynitrides (Ca, Sr, Ba)TaO2N

Jae Won Seol, Young-Il Kim, Thuy Linh Pham and Jong-Sook Lee

J. Korean Ceram. Soc., 2020, 57, 432
DOI: 10.1007/s43207-020-00041-0

Effects of composition, crystal structure, and surface orientation on band alignment of divalent metal oxides: A first-principles study

Yoyo Hinuma, Yu Kumagai, Isao Tanaka and Fumiyasu Oba

Phys. Rev. Materials, 2018, 2
DOI: 10.1103/PhysRevMaterials.2.124603

Corrosion protection of steel by Mg-Al layered double hydroxides in simulated concrete pore solution: Effect of SO42-

Jinxia Xu, Qiping Tan and Youjing Mei

Corrosion Science, 2020, 163, 108223
DOI: 10.1016/j.corsci.2019.108223

Thin Films of Thermally Stable Ordered Mesoporous Rh2O3(I) for Visible-Light Photocatalysis and Humidity Sensing

Lidija Androš Dubraja, Dominic Boll, Christian Reitz, Di Wang, Domagoj Belić, Andrey Mazilkin, Ben Breitung, Horst Hahn, Matthias T. Elm and Torsten Brezesinski

ACS Appl. Nano Mater., 2019, 2, 7126
DOI: 10.1021/acsanm.9b01654

Identification of high-dielectric constant compounds from statistical design

Abhijith Gopakumar, Koushik Pal and Chris Wolverton

npj Comput Mater, 2022, 8
DOI: 10.1038/s41524-022-00832-5

High‐throughput computational screening of layered and two‐dimensional materials

Xu Zhang, An Chen and Zhen Zhou

WIREs Comput Mol Sci, 2019, 9
DOI: 10.1002/wcms.1385

Materials property prediction using symmetry-labeled graphs as atomic position independent descriptors

Peter Bjørn Jørgensen, Estefanía Garijo del Río, Mikkel N. Schmidt and Karsten Wedel Jacobsen

Phys. Rev. B, 2019, 100
DOI: 10.1103/PhysRevB.100.104114

Materials Discovery of Stable and Nontoxic Halide Perovskite Materials for High‐Efficiency Solar Cells

Ryan Jacobs, Guangfu Luo and Dane Morgan

Adv Funct Materials, 2019, 29
DOI: 10.1002/adfm.201804354

Influence of aluminium substitution on phonon mediated-superconductivity in sodium host atom with carbon hexagon-like structure under varying pressure

Prutthipong Tsuppayakorn-aek, Prayoonsak Pluengphon, Wiwittawin Sukmas, Komsilp Kotmool, Aparporn Sakulkalavek, Burapat Inceesungvorn, Wei Luo and Thiti Bovornratanaraks

Phys. Scr., 2025, 100, 055911
DOI: 10.1088/1402-4896/adc20f

Data-Intensive Exploration of the Photoelectrochemical Responses of Main-Group Metal Sulfides

Rowan R. Katzbaer, Simon Gelin, Monica J. Theibault, Mohammed M. Khan, Cierra Chandler, Nicola Colonna, Zhiqiang Mao, Héctor D. Abruña, Ismaila Dabo and Raymond E. Schaak

J. Phys. Chem. C, 2024, 128, 8874
DOI: 10.1021/acs.jpcc.4c00341

Nanostructured thin films based on TiO2 and/or SiC for use in photoelectrochemical cells: A review of the material characteristics, synthesis and recent applications

R.S. Pessoa, M.A. Fraga, L.V. Santos, M. Massi and H.S. Maciel

Materials Science in Semiconductor Processing, 2015, 29, 56
DOI: 10.1016/j.mssp.2014.05.053

Generative Adversarial Networks for Crystal Structure Prediction

Sungwon Kim, Juhwan Noh, Geun Ho Gu, Alan Aspuru-Guzik and Yousung Jung

ACS Cent. Sci., 2020, 6, 1412
DOI: 10.1021/acscentsci.0c00426

Heteroanionic Materials by Design: Progress Toward Targeted Properties

Jaye K. Harada, Nenian Charles, Kenneth R. Poeppelmeier and James M. Rondinelli

Advanced Materials, 2019, 31
DOI: 10.1002/adma.201805295

Electronic structure and experimental benchmarking of aluminum spinels for solar water splitting

Francisco J. Pastor, Maxime Contreras, Teresa Lana-Villarreal, José M. Orts and Roberto Gómez

Ceramics International, 2023, 49, 24812
DOI: 10.1016/j.ceramint.2023.05.003

Photocatalytic Water Splitting—The Untamed Dream: A Review of Recent Advances

Tahereh Jafari, Ehsan Moharreri, Alireza Amin, Ran Miao, Wenqiao Song and Steven Suib

Molecules, 2016, 21, 900
DOI: 10.3390/molecules21070900

Accelerating Computational Materials Discovery with Machine Learning and Cloud High-Performance Computing: from Large-Scale Screening to Experimental Validation

Chi Chen, Dan Thien Nguyen, Shannon J. Lee, Nathan A. Baker, Ajay S. Karakoti, Linda Lauw, Craig Owen, Karl T. Mueller, Brian A. Bilodeau, Vijayakumar Murugesan and Matthias Troyer

J. Am. Chem. Soc., 2024, 146, 20009
DOI: 10.1021/jacs.4c03849

Titanium Dioxide: From Engineering to Applications

Xiaolan Kang, Sihang Liu, Zideng Dai, Yunping He, Xuezhi Song and Zhenquan Tan

Catalysts, 2019, 9, 191
DOI: 10.3390/catal9020191

Highly Dispersed Cobalt Oxide on TaON as Efficient Photoanodes for Long-Term Solar Water Splitting

Satnam Singh Gujral, Alexandr N. Simonov, Masanobu Higashi, Xi-Ya Fang, Ryu Abe and Leone Spiccia

ACS Catal., 2016, 6, 3404
DOI: 10.1021/acscatal.6b00629

Alignment of Redox Levels at Semiconductor–Water Interfaces

Zhendong Guo, Francesco Ambrosio, Wei Chen, Patrick Gono and Alfredo Pasquarello

Chem. Mater., 2018, 30, 94
DOI: 10.1021/acs.chemmater.7b02619

Photophysical Properties of SrTaO2N Thin Films and Influence of Anion Ordering: A Joint Theoretical and Experimental Investigation

Ahmed Ziani, Claire Le Paven, Laurent Le Gendre, Florent Marlec, Ratiba Benzerga, Franck Tessier, François Cheviré, Mohamed N. Hedhili, Angel T. Garcia-Esparza, Sigismund Melissen, Philippe Sautet, Tangui Le Bahers and Kazuhiro Takanabe

Chem. Mater., 2017, 29, 3989
DOI: 10.1021/acs.chemmater.7b00414

Synthesis, Structural Distortion, and Magnetic Property of Complex Perovskites Amn0.2m0.8o2.6n0.4 (a = Sr, Ba; M = Nb, Ta)

Young-Il Kim and Maxim Avdeev

SSRN Journal, 2022
DOI: 10.2139/ssrn.4157151

Computational Screening of 2D Materials and Rational Design of Heterojunctions for Water Splitting Photocatalysts

Xu Zhang, Zihe Zhang, Dihua Wu, Xin Zhang, Xudong Zhao and Zhen Zhou

Small Methods, 2018, 2
DOI: 10.1002/smtd.201700359

Photocatalytic degradation of humic acid using a novel visible-light active α-Fe2O3/NiS2 composite photocatalyst

Safia Syazana Mohtar, Farhana Aziz, Ahmad Rizam Mohamad Nor, Abdussamad Mukhtar Mohammed, Shakhawan Ahmad Mhamad, Juhana Jaafar, Norhaniza Yusof, Wan Norharyati Wan Salleh and Ahmad Fauzi Ismail

Journal of Environmental Chemical Engineering, 2021, 9, 105682
DOI: 10.1016/j.jece.2021.105682

Superconductive Sodium Carbides with Pentagon Carbon at High Pressures

Qiuping Yang, Kaixuan Zhao, Hanyu Liu and Shoutao Zhang

J. Phys. Chem. Lett., 2021, 12, 5850
DOI: 10.1021/acs.jpclett.1c01096

Design and Synthesis of Ir/Ru Pyrochlore Catalysts for the Oxygen Evolution Reaction Based on Their Bulk Thermodynamic Properties

Daniel F. Abbott, Rebecca K. Pittkowski, Kateřina Macounová, Roman Nebel, Elena Marelli, Emiliana Fabbri, Ivano E. Castelli, Petr Krtil and Thomas J. Schmidt

ACS Appl. Mater. Interfaces, 2019, 11, 37748
DOI: 10.1021/acsami.9b13220

Thermodynamic Routes to Novel Metastable Nitrogen-Rich Nitrides

Wenhao Sun, Aaron Holder, Bernardo Orvañanos, Elisabetta Arca, Andriy Zakutayev, Stephan Lany and Gerbrand Ceder

Chem. Mater., 2017, 29, 6936
DOI: 10.1021/acs.chemmater.7b02399

Ab Initio Study of the Properties of Ti2PdFe(Ru)Sb2 Double Half-Heusler Semiconducting Alloys

Mohamed Diaf, Haroun Righi, Habib Rached, Djamel Rached and Raouf Beddiaf

J. Electron. Mater., 2023, 52, 6514
DOI: 10.1007/s11664-023-10589-2

Easily doped p-type, low hole effective mass, transparent oxides

Nasrin Sarmadian, Rolando Saniz, Bart Partoens and Dirk Lamoen

Sci Rep, 2016, 6
DOI: 10.1038/srep20446

Electronic Engineering of ABO3 Perovskite Metal Oxides Based on d0 Electronic‐Configuration Metallic Ions toward Photocatalytic Water Splitting under Visible Light

Yunfeng Bao and Fuxiang Zhang

Small Structures, 2022, 3
DOI: 10.1002/sstr.202100226

Two-dimensional innovative materials for photovoltaics

Letizia Chiodo

Current Opinion in Green and Sustainable Chemistry, 2019, 17, 49
DOI: 10.1016/j.cogsc.2019.04.004

Uncertainties in the predictions of thermo-physical properties of thermoplastic polymers via molecular dynamics

Lorena Alzate-Vargas, Michael E Fortunato, Benjamin Haley, Chunyu Li, Coray M Colina and Alejandro Strachan

Modelling Simul. Mater. Sci. Eng., 2018, 26, 065007
DOI: 10.1088/1361-651X/aace68

Bandgap Engineering of Double Perovskites for One- and Two-photon Water Splitting

Ivano E. Castelli, Kristian S. Thygesen and Karsten W. Jacobsen

MRS Proc., 2013, 1523
DOI: 10.1557/opl.2013.450

EfficientAb initioModeling of Random Multicomponent Alloys

Chao Jiang and Blas P. Uberuaga

Phys. Rev. Lett., 2016, 116
DOI: 10.1103/PhysRevLett.116.105501

High-throughput screening of ternary vanadate photoanodes for efficient oxygen evolution reactions: A review of band-gap engineering

Xinyu Wang, Pengyu Huo, Yi Liu, Yong Xiang, Chunyang Jia and Zongkai Yan

Applied Catalysis A: General, 2021, 616, 118073
DOI: 10.1016/j.apcata.2021.118073

Materials Informatics for Heat Transfer: Recent Progresses and Perspectives

Shenghong Ju and Junichiro Shiomi

Nanoscale and Microscale Thermophysical Engineering, 2019, 23, 157
DOI: 10.1080/15567265.2019.1576816

Data-Driven Discovery of Robust Materials for Photocatalytic Energy Conversion

Arunima K. Singh, Rachel Gorelik and Tathagata Biswas

Annu. Rev. Condens. Matter Phys., 2023, 14, 237
DOI: 10.1146/annurev-conmatphys-031620-100957

Machine learning--based discovery of novel oxide and halide perovskites for energy storage

Neelesh Gupta, Ravi Kumar and Alankar Alankar

Journal of Alloys and Compounds, 2025, 1010, 177470
DOI: 10.1016/j.jallcom.2024.177470

Photocorrosion-Limited Maximum Efficiency of Solar Photoelectrochemical Water Splitting

Ling-Ju Guo, Jun-Wei Luo, Tao He, Su-Huai Wei and Shu-Shen Li

Phys. Rev. Applied, 2018, 10
DOI: 10.1103/PhysRevApplied.10.064059

Materials for solar fuels and chemicals

Joseph H. Montoya, Linsey C. Seitz, Pongkarn Chakthranont, Aleksandra Vojvodic, Thomas F. Jaramillo and Jens K. Nørskov

Nature Mater, 2017, 16, 70
DOI: 10.1038/nmat4778

Water oxidation chemistry of oxynitrides and oxides: Comparing NaTaO3 and SrTaO2N

Hassan Ouhbi and Ulrich Aschauer

Surface Science, 2018, 677, 258
DOI: 10.1016/j.susc.2018.07.013

High-throughput study and machine learning on MAX and MAB phases: new materials and fingerprints of superior lattice thermal conductivities

Shaohan Li, Zening Yang, Rasoul Khaledialidusti, Shuai Lin, Jin Yu, Mohammad Khazaei, Jing Zhang, Litao Sun, Xin Li and Weiwei Sun

Acta Materialia, 2023, 254, 119001
DOI: 10.1016/j.actamat.2023.119001

Artificial Photosynthesis for Value-Added Chemicals Production

Seongje Lim, Kwang Hee Kim, Sungsoon Kim and Jong Hyeok Park

Ceramist, 2020, 23, 324
DOI: 10.31613/ceramist.2020.23.4.01

AI-driven and quantum-informed searches for rare-earth free magnets: Applications to Fe–Co–X (X=B, C, P, Si, S) compounds

James R. Chelikowsky, Cai-Zhuang Wang, Timothy Liao, Zhao Tang, Qi Zhang and Weiyi Xia

Journal of Magnetism and Magnetic Materials, 2026, 646, 173978
DOI: 10.1016/j.jmmm.2026.173978

Assembly and Photocarrier Dynamics of Heterostructured Nanocomposite Photoanodes from Multicomponent Colloidal Nanocrystals

Anna Loiudice, Jason K. Cooper, Lucas H. Hess, Tracy M. Mattox, Ian D. Sharp and R. Buonsanti

Nano Lett., 2015, 15, 7347
DOI: 10.1021/acs.nanolett.5b03871

Zirconium Oxynitride Thin Films for Photoelectrochemical Water Splitting

Verena Streibel, Johanna L. Schönecker, Laura I. Wagner, Elise Sirotti, Frans Munnik, Matthias Kuhl, Chang-Ming Jiang, Johanna Eichhorn, Saswati Santra and Ian D. Sharp

ACS Appl. Energy Mater., 2024, 7, 4004
DOI: 10.1021/acsaem.4c00303

Electronic Band Structure and Electrocatalytic Performance of Cu3N Nanocrystals

Li-Chen Wang, Bo-Heng Liu, Chung-Yi Su, Wei-Szu Liu, Chi-Chung Kei, Kuan-Wen Wang and Tsong-Pyng Perng

ACS Appl. Nano Mater., 2018, 1, 3673
DOI: 10.1021/acsanm.8b00787

Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment

Qimin Yan, Jie Yu, Santosh K. Suram, Lan Zhou, Aniketa Shinde, Paul F. Newhouse, Wei Chen, Guo Li, Kristin A. Persson, John M. Gregoire and Jeffrey B. Neaton

Proc. Natl. Acad. Sci. U.S.A., 2017, 114, 3040
DOI: 10.1073/pnas.1619940114

Highly Active MnN–Li2NH Composite Catalyst for Producing COx-Free Hydrogen

Jianping Guo, Fei Chang, Peikun Wang, Daqiang Hu, Pei Yu, Guotao Wu, Zhitao Xiong and Ping Chen

ACS Catal., 2015, 5, 2708
DOI: 10.1021/acscatal.5b00278

Density functional theory modeling of critical properties of perovskite oxides for water splitting applications

Krishna K. Ghose, Joshua J. Brown, Terry J. Frankcombe, Alister Page and Alicia Bayon

WIREs Energy & Environment, 2023, 12
DOI: 10.1002/wene.476

Anion Order and Spontaneous Polarization in LaTiO2N Oxynitride Thin Films

Nathalie Vonrüti and Ulrich Aschauer

Phys. Rev. Lett., 2018, 120
DOI: 10.1103/PhysRevLett.120.046001

MgTaO2N Photocatalysts: Perovskite versus Ilmenite Structure. A Theoretical Investigation

Ayako Kubo, Giacomo Giorgi and Koichi Yamashita

J. Phys. Chem. C, 2017, 121, 27813
DOI: 10.1021/acs.jpcc.7b08874

Magnetic performance oriented composition design of Sm-Co based alloys by machine learning and experimental studies

Kai Guo, Hao Lu, Zhi Zhao, Fawei Tang, Haibin Wang and Xiaoyan Song

Computational Materials Science, 2022, 205, 111232
DOI: 10.1016/j.commatsci.2022.111232

Data-Driven Discovery of Intrinsic Direct-Gap 2D Materials as Potential Photocatalysts for Efficient Water Splitting

Yatong Wang, Geert Brocks and Süleyman Er

ACS Catal., 2024, 14, 1336
DOI: 10.1021/acscatal.3c05181

Cubic H3S stabilized by halogens: High-temperature superconductors at mild pressure

Zihao Huo, Defang Duan, Qiwen Jiang, Zihan Zhang and Tian Cui

Sci. China Phys. Mech. Astron., 2023, 66
DOI: 10.1007/s11433-023-2185-1

The Unified Electrochemical Band Diagram Framework: Understanding the Driving Forces of Materials Electrochemistry

Matthias J. Young, Aaron M. Holder and Charles B. Musgrave

Adv Funct Materials, 2018, 28
DOI: 10.1002/adfm.201803439

Ternary Oxides of s - and p -Block Metals for Photocatalytic Solar-to-Hydrogen Conversion

Simon Gelin, Nicole E. Kirchner-Hall, Rowan R. Katzbaer, Monica J. Theibault, Yihuang Xiong, Wayne Zhao, Mohammed M. Khan, Eric Andrewlavage, Paul Orbe, Steven M. Baksa, Matteo Cococcioni, Iurii Timrov, Quinn Campbell, Héctor Abruña, Raymond E. Schaak and Ismaila Dabo

PRX Energy, 2024, 3
DOI: 10.1103/PRXEnergy.3.013007

Theoretical design of optoelectronic semiconductors

Muchen Li, Xinjiang Wang, Jiahao Xie, Xiaoyu Wang, Hongshuai Zou, Xiaoyu Yang and Lijun Zhang

Chin. Sci. Bull., 2023, 68, 2221
DOI: 10.1360/TB-2022-1217

Role of Polarons in Water Splitting: The Case of BiVO4

Julia Wiktor, Francesco Ambrosio and Alfredo Pasquarello

ACS Energy Lett., 2018, 3, 1693
DOI: 10.1021/acsenergylett.8b00938

Temperature dependent phase stability of nanolaminated ternaries from first-principles calculations

A. Thore, M. Dahlqvist, B. Alling and J. Rosén

Computational Materials Science, 2014, 91, 251
DOI: 10.1016/j.commatsci.2014.04.055

A highly efficient dual-phase GaN(O)/Nb2O5(N) photocatalyst prepared through nitridation and reoxidation process for NO removal

Hassan R.S. Abdellatif, Guan Zhang, Yu Tang, Wenji Ruan, Jibiao Li, Deti Xie, Jiupai Ni and Chengsheng Ni

Chemical Engineering Journal, 2020, 402, 126199
DOI: 10.1016/j.cej.2020.126199

Combined Experimental and Theoretical Insights into the Synergistic Effect of Cerium Doping and Oxygen Vacancies in BaZrO3−δ Hollow Nanospheres for Efficient Photocatalytic Hydrogen Production

Anindya S. Patra, Manendra S. Chauhan, Sam Keene, Gaurangi Gogoi, K. Anki Reddy, Shane Ardo, Dasari L. V. K. Prasad and Mohammad Qureshi

J. Phys. Chem. C, 2019, 123, 233
DOI: 10.1021/acs.jpcc.8b10626

Machine learning-accelerated discovery of iron cobalt phosphides as rare-earth-free magnets

Timothy Liao, Weiyi Xia, Masahiro Sakurai, Chao Zhang, Huaijun Sun, Renhai Wang, Kai-Ming Ho, Cai-Zhuang Wang and James R. Chelikowsky

Phys. Rev. Materials, 2024, 8
DOI: 10.1103/PhysRevMaterials.8.104404

From the perspective of experimental practice: High-throughput computational screening in photocatalysis

Yunxuan Zhao, Junyu Gao, Xuanang Bian, Han Tang and Tierui Zhang

Green Energy & Environment, 2024, 9, 1
DOI: 10.1016/j.gee.2023.05.008

Employing interpretable multi-output machine learning to predict stable perovskites in photovoltaics

Hong-an Lu, Yongxin Cui, Junhao Ma, Jieru Sun, Qian Zou, Yi Wu, Huailiang Fu, Chonggui Zhong, Lei Zhang and Pengxia Zhou

Materials Today Communications, 2025, 46, 112552
DOI: 10.1016/j.mtcomm.2025.112552

Use of metamodels for rapid discovery of narrow bandgap oxide photocatalysts

Haoxin Mai, Tu C. Le, Takashi Hisatomi, Dehong Chen, Kazunari Domen, David A. Winkler and Rachel A. Caruso

iScience, 2021, 24, 103068
DOI: 10.1016/j.isci.2021.103068

Heterovalent oxynitride GaZnON nanowire as novel flexible anode for lithium-ion storage

Ying Han, Changlong Sun, Kesheng Gao, Shiqi Ding, Zeqing Miao, Jian Zhao, Zijiang Yang, Peng Wu, Jing Huang, Zhenjiang Li, Alan Meng, Lei Zhang and P. Chen

Electrochimica Acta, 2022, 408, 139931
DOI: 10.1016/j.electacta.2022.139931

Theoretical Prediction and Thin-Film Growth of the Defect-Tolerant Nitride Semiconductor YZn3N3

Ryosuke Kikuchi, Toru Nakamura, Takahiro Kurabuchi, Yasushi Kaneko, Yu Kumagai and Fumiyasu Oba

Chem. Mater., 2021, 33, 8205
DOI: 10.1021/acs.chemmater.1c02149

Structural stability and mechanical properties of Ni x Mo y N ternary nitrides under high pressure: A first-principles study

Tao 涛 Wang 王, Ming-Hong 铭洪 Wen 温, Kai-Xuan 凯璇 Wang 王, Jia-Mei 佳美 Liu 刘, Wei-Hua 伟华 Wang 王, Xu-Ying 旭颖 Wang 王 and Pei-Fang 培芳 Li 李

Chinese Phys. B, 2026, 35, 036102
DOI: 10.1088/1674-1056/ae306f

A Review of Recent Developments in Molecular Dynamics Simulations of the Photoelectrochemical Water Splitting Process

Nicolae Goga, Leonhard Mayrhofer, Ionut Tranca, Silvia Nedea, Koen Heijmans, Veerapandian Ponnuchamy and Andrei Vasilateanu

Catalysts, 2021, 11, 807
DOI: 10.3390/catal11070807

Synthesis, structural distortion, and magnetic property of complex perovskites AMn0.2M0.8O2.6N0.4 (A = Sr, Ba; M = Nb, Ta)

Young-Il Kim and Maxim Avdeev

Journal of Solid State Chemistry, 2022, 316, 123636
DOI: 10.1016/j.jssc.2022.123636

Cation‐Doped SrTaO2N Prepared through a Flux Method for Visible‐Light‐Driven Water Splitting

Keisuke Obata, Tomohiro Higashi, Feifan Ye, Masao Katayama and Kazuhiro Takanabe

ChemPhotoChem, 2023, 7
DOI: 10.1002/cptc.202200293

Evolutionary construction of a formation-energy convex hull: Practical scheme and application to a carbon-hydrogen binary system

Takahiro Ishikawa and Takashi Miyake

Phys. Rev. B, 2020, 101
DOI: 10.1103/PhysRevB.101.214106

Computer Screening of Dopants for the Development of New SnO2-Based Transparent Conducting Oxides

Daojian Cheng, Minming Zhang, Jianfeng Chen, Chenxi Yang, Xiaofei Zeng and Dapeng Cao

J. Phys. Chem. C, 2014, 118, 2037
DOI: 10.1021/jp410363n

Exploring non-adiabaticity to CO reduction reaction through ab initio molecular dynamics simulation

Fan Zheng and Lin-wang Wang

APL Materials, 2020, 8
DOI: 10.1063/5.0002318

Interlayer exchange interaction driven topological phase transition in antiferromagnetic electride Gd2O

Shuyuan Liu, Chongze Wang, Hyunsoo Jeon, Jeehoon Kim and Jun-Hyung Cho

Phys. Rev. B, 2022, 105
DOI: 10.1103/PhysRevB.105.L041406

PSO-SVR predicting for the Ehull of ABO3-type compounds to screen the thermodynamic stable perovskite candidates based on multi-scale descriptors

Lanping Chen, Xuechen Wang, Wenjie Xia and Changhai Liu

Computational Materials Science, 2022, 211, 111435
DOI: 10.1016/j.commatsci.2022.111435

pyGWBSE: a high throughput workflow package for GW-BSE calculations

Tathagata Biswas and Arunima K. Singh

npj Comput Mater, 2023, 9
DOI: 10.1038/s41524-023-00976-y

Predicted Efficient Visible-Light Driven Water Splitting and Carbon Dioxide Reduction Using Photoredox-Active UiO-NDI Metal Organic Framework

Saied Md Pratik and Christopher J. Cramer

J. Phys. Chem. C, 2019, 123, 19778
DOI: 10.1021/acs.jpcc.9b05693

Data-Driven Discovery of 2D Materials for Solar Water Splitting

Abhishek Agarwal, Sriram Goverapet Srinivasan and Beena Rai

Front. Mater., 2021, 8
DOI: 10.3389/fmats.2021.679269

Monolayer Group IV–VI Monochalcogenides: Low-Dimensional Materials for Photocatalytic Water Splitting

Chandra Chowdhury, Sharmistha Karmakar and Ayan Datta

J. Phys. Chem. C, 2017, 121, 7615
DOI: 10.1021/acs.jpcc.6b12080

Bandgap Tunability in Sb‐Alloyed BiVO4 Quaternary Oxides as Visible Light Absorbers for Solar Fuel Applications

Anna Loiudice, Jie Ma, Walter S. Drisdell, Tracy M. Mattox, Jason K. Cooper, Timothy Thao, Cinzia Giannini, Junko Yano, Lin‐Wang Wang, Ian D. Sharp and Raffaella Buonsanti

Advanced Materials, 2015, 27, 6733
DOI: 10.1002/adma.201502361

Pressure Induced Clathrate Hydrogen-Rich Superconductors KH20 and KH30

Wendi Zhao, Hao Song, Zhao Liu, Mingyang Du, Zihan Zhang, Zhengtao Liu, Qiwen Jiang, Ling Chen, Defang Duan and Tian Cui

Inorg. Chem., 2022, 61, 18112
DOI: 10.1021/acs.inorgchem.2c02686

Designing catalysts for water splitting based on electronic structure considerations

Sara Abdel Razek, Melissa R Popeil, Linda Wangoh, Jatinkumar Rana, Nuwanthi Suwandaratne, Justin L. Andrews, David F Watson, Sarbajit Banerjee and Louis F J Piper

Electron. Struct., 2020, 2, 023001
DOI: 10.1088/2516-1075/ab7d86

The application of Zeolitic imidazolate frameworks (ZIFs) and their derivatives based materials for photocatalytic hydrogen evolution and pollutants treatment

Yang Liu, Hao Cheng, Min Cheng, Zhifeng Liu, Danlian Huang, Gaoxia Zhang, Binbin Shao, Qinghua Liang, Songhao Luo, Ting Wu and Sa Xiao

Chemical Engineering Journal, 2021, 417, 127914
DOI: 10.1016/j.cej.2020.127914

The Challenges of Integrating the Principles of Green Chemistry and Green Engineering to Heterogeneous Photocatalysis to Treat Water and Produce Green H2

Fernanda Anaya-Rodríguez, Juan C. Durán-Álvarez, K. T. Drisya and Rodolfo Zanella

Catalysts, 2023, 13, 154
DOI: 10.3390/catal13010154

High-Pressure FeNx: Stability, Phase Transition, and Energetic Characteristic

Fangbao Jiao, Chaoyang Zhang and Weiyu Xie

J. Phys. Chem. C, 2020, 124, 19953
DOI: 10.1021/acs.jpcc.0c04921

Polyoxometalate@Metal–Organic Framework Composites as Effective Photocatalysts

Yang Liu, Chensi Tang, Min Cheng, Ming Chen, Sha Chen, Lei Lei, Yashi Chen, Huan Yi, Yukui Fu and Ling Li

ACS Catal., 2021, 11, 13374
DOI: 10.1021/acscatal.1c03866