Single-metal atoms supported on HfBO MBenes for efficient overall water splitting

Meiling Pan, Xiuhua Cui, Qun Jing, Haiming Duan, Fangping Ouyang and Rong Wu

RSC Adv., 2025, 15, 19079
DOI: 10.1039/D5RA02327K

2D layered BP/group-IV monochalcogenide van der Waals heterostructures for photovoltaics: electronic structure, band alignment, and carrier dynamics

Kai Cheng, Peng Wu, Wenbo Hu, Guotai Zhang, Shijie Guo, Sandong Guo and Yan Su

Phys. Chem. Chem. Phys., 2025, 27, 12060
DOI: 10.1039/D5CP00830A

Architecting hydrangea-inspired nitrogen-doped hollow carbon with isolated Co atoms for superior oxygen reduction catalysis

Xiaolan Gao, Yue Li, Zhiqing Zhang, Hao Zhang and Ge Li

J. Mater. Chem. A, 2025, 13, 14631
DOI: 10.1039/D5TA00769K

Advances in computational design of van der Waals heterostructures for photocatalytic water splitting

Ramandeep Singh, Pooja Jamdagni, Ashok Kumar, K. Tankeshwar and Ravindra Pandey

J. Mater. Chem. A, 2025, 13, 27855
DOI: 10.1039/D5TA02722E

Ultrafast Charge Transfer and Delayed Recombination in a Type-II Ni3TeO6/MoSi2N4 Heterostructure: A Time-Domain Ab Initio Study

Arooba Kanwal, Yixue Duan, Zhen Dong, Zirui Jiang, Hao Fan, Abdul Jalil, Syed Raza Ali Raza and Mahalingam Ravi Varma

ACS Appl. Energy Mater., 2025, 8, 9840
DOI: 10.1021/acsaem.5c01469

Investigation on properties of CuI/InSe heterojunction with Z–alignment for photocatalytic water splitting

Ruyang Yan, Huanming Chen, Yuqi Wang, Zekun Yang, Yi Hou, Nan Zhang, Xiaobo Ma, Xueling Lin, Fengchun Pan and Hongsheng Zhao

Materials Today Communications, 2025, 42, 111142
DOI: 10.1016/j.mtcomm.2024.111142

Rapid tetracycline degradation by S-scheme Se/g-C3N4 heterostructure

Haoran Li, Zhijun Guo, Hassanali Azimi, Mehdi Ebadi, Abbas Shirmardi and Ramin Yousefi

J Aust Ceram Soc, 2025, 61, 569
DOI: 10.1007/s41779-024-01088-6

Designing Amino Functionalized Titanium-Organic Framework on Separators Toward Sieving and Redistribution of Polysulfides in Lithium-Sulfur Batteries

Xiaoya Kang, Tianqi He, Hao Dang, Xiangye Li, Yumeng Wang, Fuliang Zhu and Fen Ran

Nano-Micro Lett., 2025, 17
DOI: 10.1007/s40820-025-01733-0

Enhanced photocatalytic water splitting via interfacial charge transfer in a type-II GaP/GaTe van der Waals heterostructure under ubiquitous pH conditions: A first-principles study

Mohammad Shadman Saquib and Ahmed Zubair

International Journal of Hydrogen Energy, 2025, 189, 152169
DOI: 10.1016/j.ijhydene.2025.152169

Tailoring Single‐Atom Coordination Environments in Carbon Nanofibers via Flash Heating for Highly Efficient Bifunctional Oxygen Electrocatalysis

Qingliang Luo, Kangkang Wang, Qiangqiang Zhang, Wei Ding, Rongwu Wang, Linlin Li, Shengjie Peng, Dongxiao Ji and Xiaohong Qin

Angew Chem Int Ed, 2025, 64
DOI: 10.1002/anie.202413369

Direct Z-scheme Janus Kagome van der Waals heterostructures for enhanced visible-light-driven photocatalytic water splitting

Muhammad Irshad khan, Syed Zafar Ilyas, Ather Hassan and Azeem Ghulam Nabi

International Journal of Hydrogen Energy, 2026, 200, 152905
DOI: 10.1016/j.ijhydene.2025.152905

Tailored Transition-Metal-Anchored Indium Nitride Single-Atom Catalysts for Enhanced Electrochemical Nitrogen Reduction

Marwa Tariq, Kiruthika Pandiyan and Hsin-Tsung Chen

ACS Appl. Energy Mater., 2025, 8, 6181
DOI: 10.1021/acsaem.5c00569

The synergistic enhancement of photocatalytic hydrogen evolution performance and electrical conductivity in XS2(X=Sn,Pt)/Ga2SSe vdW heterostructures based on first-principles

Jie Li, Yongchao Liang, Qilin Luo, Xiaoxiao Li, Jiamu Zhao, Li Zheng, Qisheng Lin, Zicheng Guo, Qian Chen and Jian Xiong

International Journal of Hydrogen Energy, 2026, 197, 152564
DOI: 10.1016/j.ijhydene.2025.152564

Limiting and achievable efficiencies of solar-to-hydrogen in heterojunction photocatalysts

Quan Li, Guangting Zhao, Hao Huang, Maoxiang Tao, Ling-Ling Wang, Xiaojun Zhu and Nan-Nan Luo

Applied Physics Letters, 2024, 125
DOI: 10.1063/5.0240009

Nitrogen-Annealed Zinc–Nickel Porous Nanosheets for Electronic State-Enhanced High-Conductivity Anode Energy Storage Mechanism Study

Guoxu Zheng, Liwei Mao, Roubing Gui, Jinjing Zhou, Zhiwei Liu, Binghui Shao and Mingxin Song

Langmuir, 2025, 41, 25277
DOI: 10.1021/acs.langmuir.5c02448

Spindle-configured heteronuclear transition metal dual-atom catalysts with d-p hybridization for optimizing sulfur reaction kinetics in lithium-sulfur batteries

Wei Dong, Hao Gu, Xuanyi Zhu, Aruuhan Bayaguud, Hexige Wuliji, Shuang Wei, Fang Yang, Ding Shen, Shuwei Tang and Shaobin Yang

Chemical Engineering Journal, 2025, 512, 162692
DOI: 10.1016/j.cej.2025.162692

Electronic structure–activity relationships in transition-metal-doped porphyrinic MOFs for electrocatalytic nitrogen reduction

Rong-Fa Hong, Chen-Wei Chan, Hui-Lung Chen and Hsin-Tsung Chen

Applied Surface Science, 2026, 727, 166013
DOI: 10.1016/j.apsusc.2026.166013

Tunable contact types of VSe2/BC6N van der Waals heterostructures via vertical strain and electric field

Zheng-Yong Chen, You Xie, Shao-Rong Li, Su-Fang Wang, Li-Yong Chen and Tao Zhang

Materials Science in Semiconductor Processing, 2025, 192, 109416
DOI: 10.1016/j.mssp.2025.109416

Computational Study of Strain-Engineered Black/Blue Phosphorene Nanosheets as Anchoring and Catalytic Materials for Lithium–Sulfur and Lithium–Selenium Batteries

Qian Zhang, Yongkang Liu, Hao Li, Hongliang Li, Zhe Liu, Minghui Jin and Aiping Fu

ACS Appl. Nano Mater., 2025, 8, 9326
DOI: 10.1021/acsanm.5c00876

Molecular turbine architecture: Synergistically boosting ultra-stable and high-rate sodium storage in FeS2/NiS2 heterostructure encapsulated in N-doped carbon nanotubes

Yiguo Huang, Dehua Li, Ying Ma and Jianshan Ye

Chemical Engineering Journal, 2025, 517, 164338
DOI: 10.1016/j.cej.2025.164338

The vdW interactions enhance/suppress the carrier mobilities in two-dimensional GaN-BAs/SiS vdW heterostructure

Lijia Tong, Lei Yue, Tiantian Zhang, Jiaqi Liu, Weiyi Suo, Binbin Huang and Na Jin

AIP Advances, 2025, 15
DOI: 10.1063/5.0271463

Light-driven in-plane single atom convert to out-of-plane double-atom photocatalysts featuring normal/inverse sandwich structure enable spontaneous dinitrogen fixation

Yali Lu, Yuanshuai Fang, Chenglong Shi, Qingjun Zhou, Yuling Song and Qiang Zhang

Applied Surface Science, 2025, 708, 163773
DOI: 10.1016/j.apsusc.2025.163773

Machine Learning‐Driven Band Alignment Strategy for Screening 1T‐TMDs‐Based Z‐Scheme Heterostructures toward Efficient Photocatalytic Water Splitting

Wenxue Zhang, Mengmei Nie and Cheng He

Small, 2025, 21
DOI: 10.1002/smll.202504095

Photocatalytic water splitting performance of ScTeI monolayer with Janus structure: A first-principles study

Xin Lin, Rundong Wan, Zhengfu Zhang, Mengnie Li and Guocai Tian

Materials Today Communications, 2025, 45, 112238
DOI: 10.1016/j.mtcomm.2025.112238

DFT Inquest on a 3d Transition Metal-Adsorbed Porphyrin Sheet for Spintronic and Optoelectronic Applications

Asnafarsin K A and Vijayakumar S

ACS Appl. Electron. Mater., 2025, 7, 3201
DOI: 10.1021/acsaelm.4c02068

DFT-Guided screening and descriptor based design of transition metal-doped porous boron nitride for efficient CO2 reduction to C1 products

Ratchadaree Intayot, Nuttapon Yodsin, Alejandro Montoya, Siriporn Jungsuttiwong and Yuwanda Injongkol

Journal of Environmental Chemical Engineering, 2025, 13, 117039
DOI: 10.1016/j.jece.2025.117039

Enhanced photocatalytic hydrogen and oxygen evolution activity by two-dimensional van der Waals AlSb/ZnO heterostructure: A first-principles study

Aroni Ghosh and Ahmed Zubair

Surfaces and Interfaces, 2024, 55, 105397
DOI: 10.1016/j.surfin.2024.105397

First-row transition metal/N-doped boron phosphide monolayer as single-atom catalysts for electrochemical reduction of CO2 towards CO: A density functional theory study

Hefei Gao and Quande Che

International Journal of Electrochemical Science, 2025, 20, 100970
DOI: 10.1016/j.ijoes.2025.100970

First-principle investigation of electronic coupling and charge transfer in ZnO/VS₂ Z-scheme heterostructure for superior photocatalytic water splitting

Saba Shoaib, Mian Azmat, Caimu Wang, Hajra Baig, Wei Guo, Zebiao Li, Xinxin Lu and Zhuo Chen

Surfaces and Interfaces, 2025, 74, 107745
DOI: 10.1016/j.surfin.2025.107745

Catalytic nickel nanoparticles embedded on ZIF-8 backbone for accelerating polysulfide conversion in lithium-sulfur batteries

Jixin Lu, Mengyuan Zhu, MinSu Kim, Aihua He, Cunguo Wang, Tae Hyung Kim and Seung Hee Lee

Journal of Power Sources, 2025, 647, 237269
DOI: 10.1016/j.jpowsour.2025.237269

Janus SiS/SeWS heterostructure for efficient solar-driven water splitting

Qiyun Wang, Shuqi Dai, Cheng Gong, Zipei Wan, Ling-Ling Wang, Kejun Dong and Liang Xu

Solar Energy, 2026, 304, 114208
DOI: 10.1016/j.solener.2025.114208

Tunable Schottky Barrier and Contact Types in Janus MoSH/MoGeSiN4 Contacts

Longfei Zhou, Yi Fang, Xiaohui Hu, Tao Xu and Litao Sun

ACS Appl. Electron. Mater., 2025, 7, 4793
DOI: 10.1021/acsaelm.5c00191

Construction of three-dimensional hierarchical nest-like NiS2 with efficient stress dissipation for superior sodium storage

Yamei Wang, Xin Zhang, Xinyan Li, Shilong Xu, Jinxia Jiang, Rui Wu and Jun Song Chen

Journal of Colloid and Interface Science, 2025, 689, 137220
DOI: 10.1016/j.jcis.2025.03.009

Effect of Nonmetallic Doped VS2 on Polysulfide Anchoring and Catalysis in Lithium–Sulfur Batteries: A First-Principles Study

Yuhan Wang, Jinze Zhong, Siqi Liu, Jinyan Chen, Jianhua Hou and Qian Duan

ACS Appl. Mater. Interfaces, 2025, 17, 38731
DOI: 10.1021/acsami.5c06874

Theoretical investigation to explore PdSnSe2-n/PdPSe (n = 0, 1, 2) heterostructures as advanced photocatalysts for water splitting applications

Jia-Yi Lin, Chia-Ying Wu and Chen-Hao Yeh

Applied Surface Science, 2025, 695, 162899
DOI: 10.1016/j.apsusc.2025.162899

Visible–light–driven photocatalyst for solar–to–hydrogen efficiency via a Type–II SGaInS/GaGePS van der Waals heterostructure

Francis Opoku, Eric Selorm Agorku, Samuel Osei–Bonsu Oppong, Edward Ebow Kwaansa–Ansah, Noah Kyame Asare–Donkor and Penny Poomani Govender

Applied Surface Science, 2025, 703, 163433
DOI: 10.1016/j.apsusc.2025.163433

Importance of local coordination microenvironment in regulating CO2 electroreduction catalyzed by Cr-corrole-based single-atom catalysts

Lei Yang, Bin Li, Ruo-Ya Wang, Yang Meng, Yu-Ling Tang, Haiyan Wang, Chun Zhu, Jin-Xia Liang and Jun Li

Journal of Colloid and Interface Science, 2025, 696, 137856
DOI: 10.1016/j.jcis.2025.137856

The BSe/GeNGaS van der Waals heterostructures for enhanced optoelectronic and thermoelectric applications: A first-principles perspective

Iqtidar Ahmad, Syed Hatim Shah, Anwar Ali, Ismail Shahid, Yuanpei Gan, Muhammad Zia Ullah Shah, Xin Chen, Xue-Peng Wang and Feng Rao

Computational Materials Science, 2025, 258, 114080
DOI: 10.1016/j.commatsci.2025.114080

Strain-engineered ZrSSe/Ga2SSe vdW heterostructure with enhanced visible light harvesting and high solar-to-hydrogen efficiency

Isam Allaoui, Abdallah El Kenz, Abdelilah Benyoussef, Mohamed Khuili and Nejma Fazouan

Micro and Nanostructures, 2025, 205, 208174
DOI: 10.1016/j.micrna.2025.208174

Thermodynamic and microkinetic insights into potential-dependent competition between CO2 reduction and HER on Mo2CTx MXene

Caihong Liang, Zhonghan Zhang, Zheng Liu, Liang Wang and Yeng Ming Lam

Chemical Engineering Journal, 2025, 520, 165927
DOI: 10.1016/j.cej.2025.165927

Tunable electronic structure and enhanced photocatalysis in Ga2SSe/PtSe2 heterojunction via hydrostatic pressure

Li Zheng, Yongchao Liang, Jie Li, Qisheng Lin, Jiyuan He, Qian Chen, Jin Huang and Jian Xiong

Journal of Photochemistry and Photobiology A: Chemistry, 2026, 474, 117021
DOI: 10.1016/j.jphotochem.2025.117021

Direct Z-scheme photocatalytic water splitting in SnC-based chalcogenide heterostructures: mechanistic insights and hydrogen evolution performance

Fei Wang, Chuan-Lu Yang, Ze-Cheng Zhao and Guo-Ying Liang

Applied Surface Science, 2026, 721, 165405
DOI: 10.1016/j.apsusc.2025.165405

Important structural parameter for curvature effect of TM-N4 embeded C70 fullerenes as electrocatalysts for CO2 reduction interpreted with machine learning and first-principles calculations

Aling Ma, Zongpeng Ding, YuShan Pang, Guohong Fan and Hong Xu

Surfaces and Interfaces, 2024, 54, 105233
DOI: 10.1016/j.surfin.2024.105233

Tailoring the Bandgap of Doped GaS Nanosheets for Optoelectronic, Spintronic, and Sustainable Energy Applications

Mohamed M. Fadlallah and Safwat Abdel‐Azeim

Advcd Theory and Sims, 2025, 8
DOI: 10.1002/adts.202500322

CO2 thermoreduction to methanol on the F3-CNT catalyst: A DFT study

Yuchen Li, Lifeng Wang, Zhihong Zheng, Xiaopeng Yang and Yizhong Lu

Surfaces and Interfaces, 2025, 64, 106365
DOI: 10.1016/j.surfin.2025.106365

Construction of Direct Z-Scheme WSe2/HfZrCO2 Heterostructure and First-Principles Investigation on Its Photocatalytic Properties for Water Splitting

Shiquan Feng, Jianling Zhao, Yifan Ma, Xiaodong Li, Feng Guo, Yang Yang, Luogang Xie, Xuerui Cheng and Chaosheng Yuan

J. Phys. Chem. C, 2026, 130, 611
DOI: 10.1021/acs.jpcc.5c06428

Strain engineering of Mo2C MXene to steer the selectivity in the nitrogen reduction reaction toward ammonia

Diwakar Singh, Karina Bulatova and Kai S. Exner

Chemical Engineering Journal, 2025, 518, 164451
DOI: 10.1016/j.cej.2025.164451

SiC-based heterostructures and tandem PEC cells for efficient hydrogen production

N.B. Bakranov, Zh. Kuli, Zh.O. Mukash and D.I. Bakranova

Results in Engineering, 2025, 27, 106862
DOI: 10.1016/j.rineng.2025.106862

How Ir–Rh Alloys Improve Electrochemical Ammonia Oxidation Activity Studied by Density Functional Theory

Brendan J. R. Laframboise, Shayne J. Johnston and Leanne D. Chen

ChemCatChem, 2025, 17
DOI: 10.1002/cctc.202401177

Data-driven discovery of highly efficient 2D photocatalytic materials for water splitting

Kan Tang, Shengxian Liu, Jian Zhou and Zhimei Sun

Nano Energy, 2026, 153, 111929
DOI: 10.1016/j.nanoen.2026.111929

Revealing the potential-determining steps of reduction of nitrate to ammonia on transition metal porphyrins catalysts

Chun Wu, Yanqing Shen, Xinyu Wang, Lingling Lv, Xianghui Meng, Xiangqian Jiang, Dewei Gong, Qing Ai, Yong Shuai and Zhongxiang Zhou

Surfaces and Interfaces, 2024, 53, 105022
DOI: 10.1016/j.surfin.2024.105022

Enhanced photocatalytic overall water splitting through polarity reversal in direct Z-scheme g-SiC/SMoSiN2 heterojunctions

Xin Huang, Zhenxing Yang, Kebing Ding, Nuo Gong, Ning Ding, Zhaoshun Meng, Yi Xu, Yakui Weng, Zhihong Yang and Yunhui Wang

Journal of Power Sources, 2025, 653, 237758
DOI: 10.1016/j.jpowsour.2025.237758

Modulating the Z-scheme in Janus WSSe/Ga2SSe heterostructures via stacking for superior photocatalytic performance

Lei Tian, Yizhe Liu, Min Peng, Jiahuan Hu and Chi Chen

International Journal of Hydrogen Energy, 2026, 243, 155670
DOI: 10.1016/j.ijhydene.2026.155670

DFT insights into the role of penta-SiC₂ in enhancing Li–S battery performance through polysulfide anchoring

Sara Adnan Mahmood, Nadhratun Naiim Mobarak, Mohamed F. Shibl and Kamal A. Soliman

Materials Chemistry and Physics, 2025, 332, 130236
DOI: 10.1016/j.matchemphys.2024.130236

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Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2025, 726, 137766
DOI: 10.1016/j.colsurfa.2025.137766

Ab initio analysis of photocatalytic water splitting in Arsenene and Antimonene

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Journal of Photochemistry and Photobiology A: Chemistry, 2026, 470, 116656
DOI: 10.1016/j.jphotochem.2025.116656

Rational design of COF-based photocatalysts for efficient solar hydrogen production via doping, strain, and heterostructure engineering

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International Journal of Hydrogen Energy, 2026, 198, 152736
DOI: 10.1016/j.ijhydene.2025.152736

Semiconductor-half metal transition in C6N6 nanoribbons by edge passivation with F and O atoms

A. Vatankhahan and T. Movlarooy

Indian J Phys, 2025, 99, 4657
DOI: 10.1007/s12648-025-03673-2

Effect of hydrogen on surface energy of fcc Fe alloys: A first-principles study

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Materials Today Communications, 2024, 41, 110315
DOI: 10.1016/j.mtcomm.2024.110315

Tailoring Single‐Atom Coordination Environments in Carbon Nanofibers via Flash Heating for Highly Efficient Bifunctional Oxygen Electrocatalysis

Qingliang Luo, Kangkang Wang, Qiangqiang Zhang, Wei Ding, Rongwu Wang, Linlin Li, Shengjie Peng, Dongxiao Ji and Xiaohong Qin

Angewandte Chemie, 2025, 137
DOI: 10.1002/ange.202413369

Two-dimensional Lorandite with high-efficiency photocatalytic water splitting: Insights from ab initio calculations

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Chemical Physics, 2025, 595, 112681
DOI: 10.1016/j.chemphys.2025.112681

Anchoring performance of metallic penta-PBN monolayer in lithium–sulfur (Li–S) batteries

Nicolas F. Martins, Warda Elaggoune, José. A.S. Laranjeira, Yusuf Zuntu Abdullahi and Julio R. Sambrano

FlatChem, 2025, 52, 100895
DOI: 10.1016/j.flatc.2025.100895

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Computational Materials Science, 2026, 262, 114387
DOI: 10.1016/j.commatsci.2025.114387