In situ laser-assisted synthesis of MoS2 anchored on 3D porous graphene foam for enhanced alkaline hydrogen generation

Ling Zhang, Wenxiang Fu, Jie Yang, Junchao Yang, Chuan Zhou, Jiang Zhao and Qibin Huang

Catal. Sci. Technol., 2024, 14, 2646
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Boosting electrocatalytic hydrogen evolution over a Mo2C–W2C heterostructure by interface-induced electron modulation

Lijuan Jiang, Ruijing Wang, Huimin Zhou, Guang-Feng Wei and Xuefeng Wang

J. Mater. Chem. A, 2024, 12, 3557
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Mapping current high-entropy materials for water electrolysis: from noble metal to transition metal

Jing-Chang Ni, Yu-Xin Luan, Xiao-Feng Wang, Zhenquan Tan and Xue-Zhi Song

J. Mater. Chem. A, 2024, 12, 14268
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Theoretical prediction of the structure and hardness of TiB4 tetraborides from first-principles calculations

Yong Pan

Phys. Chem. Chem. Phys., 2023, 25, 24417
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First-principles study of O2 and H2O adsorption on the Mg3Sb2(10−11) surface

Juan Li, Kai Han, Bing Sun, Lianzhen Cao and Shuai Zhang

Phys. Chem. Chem. Phys., 2023, 25, 15490
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Rational design strategies for carbon nanotube-based non-precious metal HER catalysts: a review

Xiaomei Wang

Sustainable Energy Fuels, 2026, 10, 1024
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Electronic Frontiers of borophene: a computational mini-review on properties and emerging applications

Madhana Gopal, Subrata Kundu and Tumpa Sadhukhan

J. Mater. Chem. A, 2026
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Perovskenes: two-dimensional perovskite-type monolayer materials predicted by first-principles calculations

Mosayeb Naseri, Shirin Amirian, Mehrdad Faraji, Mohammad Abdur Rashid, Maicon Pierre Lourenço, Venkataraman Thangadurai and D. R. Salahub

Phys. Chem. Chem. Phys., 2024, 26, 946
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Defect engineering of MoS2/borophene/WS2 sandwich heterostructures enhanced the HER catalytic activity and improved water splitting efficiency

Feihong Yang, Yong Pan and I. P. Jain

J. Mater. Chem. A, 2025, 13, 37508
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First-principles investigation on the effects of alloying elements on Cu/Mo interface

Zhenzhou Li, Pengzhan Ding, Rongyang Wang, Chengduo Wang, Qingkui Li, Benshuang Sun and Yan Zhang

Chemical Physics Letters, 2023, 832, 140895
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Exploring the structural, mechanical and thermodynamic properties of Ti‐V solid solutions

Yong Pan and Jiaxin Zhu

Int J of Quantum Chemistry, 2024, 124
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The elastic anisotropy, electronic and optical properties of Bi4Si3O12, Bi2SiO5, Bi12SiO20 and Bi2Si3O9 crystals from first-principles calculations

Wanqi Yang, Xudong Zhang and Feng Wang

Chemical Physics Letters, 2023, 814, 140323
DOI: 10.1016/j.cplett.2023.140323

First-principles predictions of corrosion resistance of (0001) surface of Co and Co3X (X = Cr, Ni, Mn) compounds

Yong Cao, Qingrui Lin, Qinzhi Huang, Yang Xu and Shenggang Zhou

Computational and Theoretical Chemistry, 2023, 1225, 114171
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First-principles prediction on the structural stability, electronic and mechanical properties of TixBy phases

Xiaoming Wang, He Ma, Xudong Zhang, Lijia Chen and Hao Wu

Chemical Physics Letters, 2023, 833, 140939
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Multiscale analysis of Ni-YSZ and Ni-CGO anode based SOFC degradation: From local microstructural variation to cell electrochemical performance

Fiammetta Rita Bianchi, Aiswarya Krishnakumar Padinjarethil, Anke Hagen and Barbara Bosio

Electrochimica Acta, 2023, 460, 142589
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Study of the electronic, elastic, piezoelectric and infrared properties of trigonal BPO4

Zhi-Qiang Zhen, Hong-Ling Cui and Hai-Yan Wang

Materials Today Communications, 2023, 36, 106533
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Theoretical and molecular dynamics studies on the negative Poisson's ratio of graphene regulated by epoxy groups

Yi-Xiu Du, Li-Jun Zhou and Jian-Gang Guo

Diamond and Related Materials, 2023, 136, 109955
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Structure, dielectric, and ferroelectric properties of Ni doping on Ba0.85Ca0.15Zr0.1Ti0.9O3 ceramics

H. N. Li, J. H. Li, Y. C. Shi, B. H. Zhang, L. Lin, R. Liu, S. J. Wu, X. F. Li, J. Shang, Y. C. Hu and X. W. Wang

Appl. Phys. A, 2023, 129
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From Synthesis to Functionality: Borophene's Transformative Potential in Next‐Generation Electrocatalysis and Battery Applications

Ozden Gunes Yildiz, Asli Ceren Can, Naeimeh Sadat Peighambardoust and Umut Aydemir

Small Structures, 2025, 6
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From borophene to indiene: Recent advances and future directions in 2D icosagens-based materials

Mayank Garg, Ashish Sharma, Nithin Chandran B.S. and Anupma Thakur

FlatChem, 2023, 42, 100549
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Unraveling the significance of acid sites in determining NH3-SCR mechanisms over WO3 catalyst: A combined experimental and computational study

Zheng Yan, Yang Liu, Haiting Zhao and Xin Ke

Journal of Alloys and Compounds, 2024, 1002, 175373
DOI: 10.1016/j.jallcom.2024.175373

First-principles calculations to investigate probing the influence of Mn and Mg doping concentration on electronic structures and transport properties of SnTe alloys

Xin Li, Bin Yang, Shuangming Li, Hui Xie, Xiaodan Wang, Hong Zhong, Hangrui Shen and Jianjiang Tang

Results in Physics, 2023, 48, 106443
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Theory-guided engineering of borophene-based S-scheme heterojunctions for accelerated photocatalytic hydrogen evolution

Jing Xu, Mingxia Zheng, Cong Li, Xinjie Ning, Siming Lan and Jixu Han

International Journal of Hydrogen Energy, 2026, 210, 153631
DOI: 10.1016/j.ijhydene.2026.153631

First-principles investigation of the structural stability and mechanical properties of TM3Al2C(TM=Mo, Cr and W) carbides

Yong Pan

Materials Today Communications, 2023, 37, 107178
DOI: 10.1016/j.mtcomm.2023.107178

Study on low hydrostatic pressure-dependent optoelectronic, mechanical, and anisotropic properties of heavy thallium perovskites TlPbX3 (X = Cl, Br)

S. K. Mitro, Md Saiduzzaman, Khandaker Monower Hossain, Jahid Kabir Rony and Sohail Ahmad

Journal of Materials Research, 2023, 38, 2007
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Role of spin-orbit coupling effects in rare-earth metallic tetra-borides: a first principle study

Ismail Sk and Nandan Pakhira

Eur. Phys. J. B, 2023, 96
DOI: 10.1140/epjb/s10051-023-00500-7

Adjusting the balance between strength and ductile of the tetragonal TiAl3 alloy: a first-principles investigation

Yong Pan and Xiaowen Chen

Philosophical Magazine, 2023, 103, 1577
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An emerging 2D borophene nanomaterial: Synthesis, properties and hydrogen energy applications

Feihong Yang and Yong Pan

Coordination Chemistry Reviews, 2025, 545, 217015
DOI: 10.1016/j.ccr.2025.217015

Synergies of CoFe-LDH/CoMoP for efficient pH-universal and alkaline seawater electrolysis hydrogen evolution

Weichang Li, Shuyun Yang, Xiujuan Yan, Lixin Zhang, Jun Wu, Jingjing Wang, Qinyu Tang, Feng Wang, Chunsheng Li, Yan Sun and Huimin Wu

Applied Surface Science, 2026, 715, 164546
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First-principles study of the electronic and optical properties of GeSe/SnSe vertical heterojunction via P-doping

Gang Guo, Yajuan Xu and Guobao Xu

Mod. Phys. Lett. B, 2024, 38
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A Dual-Carbide Heterostructure Interface-Driven Broad pH Range Hydrogen Fuel Production

Disha Sonwani, Bhojkumar Nayak, Neeraj Mishra, Sandeep C Kanade, Hitesh Kumar, Ankita Chudiwal, Guy Makov and Musthafa Ottakam Thotiyl

Langmuir, 2025, 41, 22820
DOI: 10.1021/acs.langmuir.5c02133

An atomistic modeling study of high-throughput RVO3(R=La, Nd) perovskites for efficient solar energy conversion materials

Nadim Mahamud Nobin, Mithun Khan and Md Lokman Ali

Physica B: Condensed Matter, 2023, 660, 414879
DOI: 10.1016/j.physb.2023.414879

DFT based computational investigations of the physical properties of chalcogenide perovskites CsXS3 (X=P, Ta) for optoelectronic and photovoltaic applications

Md Zillur Rahman, Sayed Sahriar Hasan, Nazifa Absar, Mist Shamima Akter, Md Akib Hasan, Md Zahid Hasan, Md Abdul Kader Zilani and Md Ariful Islam

Computational Condensed Matter, 2024, 41, e00964
DOI: 10.1016/j.cocom.2024.e00964

A systematic investigation on the surface properties of Ti2AlC via first-principles calculations

Pei Liu, Zhenwei Liu, Bo Hou, Aiqin Wang, Jingpei Xie and Zhenbo Wang

Surface Science, 2023, 735, 122337
DOI: 10.1016/j.susc.2023.122337

Shear deformation modulates the electronic and optical properties of Al-doped arsenene

Shaoran Qian, GuiLi Liu, Xuewen Gao, Yuling Chen and Guoying Zhang

Mod. Phys. Lett. B, 2024, 38
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2D borophene–MoS2 nanosheet heterostructure as a flexible piezoelectric nanogenerator for self-powered piezotronic sensing

Charu Sharma, Avanish Kumar Srivastava and Manoj Kumar Gupta

Commun Mater, 2025, 6
DOI: 10.1038/s43246-025-00758-7

The structural, mechanical, phonon and pressure induced thermodynamic properties of X4Mg4H12 (X = Rb and Cs) for hydrogen storage applications via PBE-GGA and TB-mBJ potentials

Hafiz Hamid Raza, Ghulam Murtaza, Zeesham Abbas, Samia Razzaq, Shahid M. Ramay and M. Irfan

Materials Science and Engineering: B, 2024, 300, 117072
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Pressure-induced lead-free halide double perovskite Rb2CuSbX6 for optoelectronic applications

Md Afsuddin, Md Mehedi Hasan and Md Lokman Ali

Physica B: Condensed Matter, 2024, 690, 416203
DOI: 10.1016/j.physb.2024.416203

Vacancy-enhanced oxidation resistance of Fe2CrAl high-temperature alloy

Yong Pan

Materials Today Communications, 2023, 37, 107488
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Synthesis, properties, and state-of-the-art advances in surface tuning of borophene for emerging applications

Aafreen Nakai, Rijo Rajeev and Anitha Varghese

Materials Today Sustainability, 2024, 26, 100743
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CO mediated structural engineering coupled with Cu/Co bimetallic doping for enhanced hydrodesulfurization performance

Xinzhuo Wang, Ruiqi Wu, Ning Liu, Chengna Dai and Biaohua Chen

Journal of Hazardous Materials, 2025, 499, 140216
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Rhombohedral boron monosulfide as a metal-free photocatalyst

Keisuke Miyazaki, Akira Yamaguchi, Haruki Kusaka, Norinobu Watanabe, Aufandra Cakra Wardhana, Satoshi Ishii, Akiyasu Yamamoto, Masashi Miyakawa, Takashi Taniguchi, Takahiro Kondo and Masahiro Miyauchi

Sci Rep, 2023, 13
DOI: 10.1038/s41598-023-46769-7

Theoretical predict the structure, elastic anisotropy and thermodynamic properties of Al5W in Al-rich region

Yong Pan and Xianju Zhang

Journal of Materials Research and Technology, 2023, 24, 1792
DOI: 10.1016/j.jmrt.2023.03.120

RETRACTED: Synthesis and characterization of reduced graphene oxide wrapped MoO3/TiS2 nanocomposite for high performance energy storage applications

S.P. Vinodhini and Joseph Raj Xavier

Materials Science and Engineering: B, 2023, 291, 116375
DOI: 10.1016/j.mseb.2023.116375

Atomistic simulation on the nano-scale oxidation of Fe-Cr alloy surfaces and the diffusion behavior of oxygen

Xiaoyue Yang, Shuang Xu, Lisheng Liu, Zhihong Chen and Jili Liu

Chemical Physics Letters, 2023, 831, 140833
DOI: 10.1016/j.cplett.2023.140833

Pressure induced structural, hardness, elastic and thermodynamic properties of three MoC

Yong Pan

International Journal of Refractory Metals and Hard Materials, 2023, 115, 106277
DOI: 10.1016/j.ijrmhm.2023.106277

Enhanced catalytic activity of noble metal@borophene/WS2 heterojunction for hydrogen evolution reaction

Feihong Yang, Yong Pan and Jiaxin Zhu

Applied Surface Science, 2025, 680, 161321
DOI: 10.1016/j.apsusc.2024.161321

Advances in 21st century on borophene-based nanomaterials for next-generation energy technologies

Patricia G. C. A. Macilon, Thiago F. Santos, Elisama V. Santos, Bruno R. Carvalho and J. H. O. Nascimento

emergent mater., 2025, 8, 3893
DOI: 10.1007/s42247-025-01090-z

Co(OH)2 nanoneedles grown on Cu/NF current collector with high areal capacitance for supercapacitors

Shuimiao Zhao, Mingxing Luan and Jingbo Hu

Vacuum, 2023, 216, 112430
DOI: 10.1016/j.vacuum.2023.112430

Design and preparation of hierarchical porous carbon-based materials with bionic “ant nest” structure for high performance asymmetric supercapacitors

Guodong Hu, Jing Lan, Huijuan Sun, Fujun Miao, Peng Zhang and Guosheng Shao

Journal of Alloys and Compounds, 2023, 968, 172029
DOI: 10.1016/j.jallcom.2023.172029

Theoretical prediction of the influence of defects and atomic occupation on the elastic and electronic properties of NbSi2 form the first-principles calculations

Quan Feng, Zhi-jie Li, Xudong Zhang and Feng Wang

Chemical Physics Letters, 2023, 816, 140394
DOI: 10.1016/j.cplett.2023.140394

Carriers induced ferromagnetism in Co(II)-doped ZnO monolayers and their optical properties: First principles calculations

Muhammad Sheraz Khan, Bingsuo Zou, Shangfei Yao, Biling Zheng, JiaJun Cao, WeiGuo Huang, Zhijie Zhou and A.S. Abdalla

Chinese Journal of Physics, 2024, 89, 601
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Enhancing the performance of rare-earth free permanent magnets: A computational study of nitrogen and oxygen defects in CoPt, CoFePt2, and CoNiPt2 alloys

Khaled Aledealat, Bilal Aladerah, Abdalla Obeidat and Abdel-Monem M. Rawashdeh

Journal of Physics and Chemistry of Solids, 2023, 183, 111649
DOI: 10.1016/j.jpcs.2023.111649

RETRACTED: Pressure-driven perfection: Advancing lead-free halide perovskites Rb2AgBiX6 (X = Br, Cl) for optoelectronic applications

Md. Mehedi Hasan, Mithun Khan, Md. Afsuddin and Md. Lokman Ali

Heliyon, 2024, 10, e39285
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Thermodynamic and elastic properties of tungsten and tungsten silicide

Nguyen Quang Hoc, Hua Xuan Dat and Pham Trung Thanh

Mod. Phys. Lett. B, 2023, 37
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The rise of borophenes and their composites for optimized hydrogen production: A holistic review of material designs, properties, coordination chemistry, and catalytic performances

Ahmad Husain, Dong-Eun Lee, Mohtaram Danish, Prem Gunnasegaran and Wan-Kuen Jo

Coordination Chemistry Reviews, 2026, 549, 217345
DOI: 10.1016/j.ccr.2025.217345

Hydrogen Evolution Reaction Activity of Electrochemically Exfoliated Borophene

Suleyman Can, Duygu Kuru and Cihan Kuru

J Nanopart Res, 2024, 26
DOI: 10.1007/s11051-024-06095-z

Pressure-induced physical properties of alkali metal chlorides Rb2NbCl6: A density functional theory study

Md. Lokman Ali, Md. Marof Billah, Mithun Khan, Md. Nadim Mahamud Nobin and Md. Zahidur Rahaman

AIP Advances, 2023, 13
DOI: 10.1063/5.0146802

Study on the electronic structures, mechanical properties, and lithium-ion migration of Mo-N co-doped LiFePO4 by first-principles

Tingbi Li, Fazhan Wang, Shucheng Wang, Zhenxing Chen, Chi Yao and Hong Wu

Computational and Theoretical Chemistry, 2023, 1229, 114297
DOI: 10.1016/j.comptc.2023.114297

Activating Honeycomb Borophene for Efficient Hydrogen Evolution via Substrate-Induced p-Band Center Modulation

Wenjun Tang, Haiyuan Chen and Xiaobin Niu

ACS Appl. Mater. Interfaces, 2025, 17, 54799
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Tailoring magnesium-based hydrides as potential and reversible materials for solid-state hydrogen storage: A first-principles study

Shoaib Muhammad, G. Murtaza, Abida Azam, H. H. Raza, R. M. Arif Khalil, Muhammad Iqbal Hussain and M. Waqas Iqbal

Int. J. Mod. Phys. B, 2024, 38
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A DFT study on selective adsorption of NH3 from ammonia synthesis tail gas with typical aromatic boranes

Qingyu Zhang, Jin Mao, Wencai Peng, Han Li, Liqiang Qian, Wanxi Yang and Jichang Liu

Materials Today Communications, 2023, 37, 107495
DOI: 10.1016/j.mtcomm.2023.107495

Unlocking the Catalytic Potential of 2D Metal Membranes for Hydrogen Evolution

Huimin Hu and Jin-Ho Choi

J. Phys. Chem. C, 2024, 128, 13015
DOI: 10.1021/acs.jpcc.4c03389

Structural, elastic, anisotropic, electronic, thermal properties and tensile strength of AlTM2Ti (TM = Ni, Fe, Cu, Co, Au) studied by first-principles calculations

Lu Cao, Xudong Zhang and Feng Wang

Chemical Physics Letters, 2023, 830, 140796
DOI: 10.1016/j.cplett.2023.140796

Enhancing the Vickers hardness of Yttrium borides through bond optimization

Yong Pan and Jiaxin Zhu

Materials Today Communications, 2024, 38, 108428
DOI: 10.1016/j.mtcomm.2024.108428

Chiral Induction in 2D Borophene Nanoplatelets through Stereoselective Boron–Sulfur Conjugation

Teresa Aditya, Parikshit Moitra, Maha Alafeef, David Skrodzki and Dipanjan Pan

ACS Nano, 2024, 18, 11921
DOI: 10.1021/acsnano.4c01792

Enhancing the catalytic hydrogen evolution reaction (HER) of the defective borophene@Pt/Pd/MoS2 heterojunction

Ende Yu and Yong Pan

International Journal of Hydrogen Energy, 2024, 50, 920
DOI: 10.1016/j.ijhydene.2023.08.238

Unveiling the Versatility of Borophene for Sustainable Technological Innovations: A Review

Ankoor Sura, Sudha Narwal, Amanvir Singh, Arjun Singh, Vandana Sehrawat, Bharti Dahiya, Suman Lata and Sonia Nain

Energy Fuels, 2025, 39, 22998
DOI: 10.1021/acs.energyfuels.5c04584

Density functional theory study on the interactions between H4POx (X = 6,7,8) groups and F,Si-doped reduced CeO1.979(111) surfaces

Huiling Jia, Qi Shao, Jinxiu Wu, Xin Tan and Yanan Cao

Materials Today Communications, 2023, 37, 107024
DOI: 10.1016/j.mtcomm.2023.107024

Exploring the phase stability, mechanical and thermodynamic properties of FeCrAl ternary alloy

Yong Pan

Journal of Materials Research and Technology, 2023, 26, 8813
DOI: 10.1016/j.jmrt.2023.09.185

First-principles investigation for the hydrogen storage properties of XTiH3 (X=K, Rb, Cs) perovskite type hydrides

Nanlin Xu, Yan Chen, Shanjun Chen, Song Li and Weibin Zhang

International Journal of Hydrogen Energy, 2024, 50, 114
DOI: 10.1016/j.ijhydene.2023.06.254

First-principles calculations to investigate structural and mechanical properties of MoS2/MoSe2 vertical and lateral Superlattice

Li Xue, Yiming Ren, Yonghong Hu, Zhenglong Hu and Caixia Mao

Results in Physics, 2023, 45, 106234
DOI: 10.1016/j.rinp.2023.106234

The lattice vibration, mechanical anisotropy, stress-strain behavior and electronic properties of HfxSiy phases: A first-principles study

Chen Li, Xudong Zhang and Feng Wang

Vacuum, 2023, 212, 112012
DOI: 10.1016/j.vacuum.2023.112012

High-Throughput screening of inorganic lead-free halide perovskites CsCu2X3 (X = Cl, Br, I) for optoelectronics applications

Mithun Khan, Md. Zahidur Rahaman and Md. Lokman Ali

Materials Science and Engineering: B, 2024, 299, 116928
DOI: 10.1016/j.mseb.2023.116928

Structural, hydrogen storage capacity, electronic and optical properties of Li-N-H hydrogen storage materials from first-principles investigation

Yong Pan and Feihong Yang

Journal of Energy Storage, 2024, 87, 111492
DOI: 10.1016/j.est.2024.111492

Efficient hydrogen storage in LiMgF3: A first principle study

Muhammad Mubashir, Mubashar Ali, Zunaira Bibi, M.W. Younis and Muhammad Muzamil

International Journal of Hydrogen Energy, 2024, 50, 774
DOI: 10.1016/j.ijhydene.2023.08.131

Low-loss and ultra-low sintering temperature ceramics of AgCa1−xMgxVO4 (x = 0–0.09) for microwave applications

Yau-Shiuan Li, I-Chun Ling, Tsung-Hsien Hsu and Cheng-Liang Huang

Appl. Phys. A, 2023, 129
DOI: 10.1007/s00339-023-06501-8

W2AlC: A new layered MAX phase to adjust the balance between strength and ductility

Yong Pan

Materials Today Chemistry, 2024, 35, 101915
DOI: 10.1016/j.mtchem.2024.101915

Alkali cation controlled tuning of the metal-insulator transition in vanadium hollandites

Sarajit Biswas, Pratim Banerjee and Molly De Raychaudhury

Materials Science and Engineering: B, 2023, 292, 116408
DOI: 10.1016/j.mseb.2023.116408

2D Boron Nanosheets for Photo‐ and Electrocatalytic Applications

Bitan Pratihar, Animesh Jana, Arup Kumar De and Sirshendu De

ChemCatChem, 2024, 16
DOI: 10.1002/cctc.202301527

Exploring the structural, physical properties and hydrogen storage properties of LiBHx(x=1 and 4) lithium borohydrides

Yong Pan

Ceramics International, 2024, 50, 3837
DOI: 10.1016/j.ceramint.2023.11.140

Selective Interfacial Excited‐State Carrier Dynamics and Efficient Charge Separation in Borophene‐Based Heterostructures

Yuchong Kang, Kun Yang, Jing Fu, Zongguo Wang, Xuao Li, Zhiqiang Lu, Jia Zhang, Haibo Li, Jin Zhang and Wei Ma

Advanced Materials, 2024, 36
DOI: 10.1002/adma.202307591

Structural, electronic, mechanical and dynamical stability properties of LiAH3 (A = Sc, Ti & V) perovskite-type hydrides: A first principle study

Areeba Siddique, Adnan Khalil, Badriah S. Almutairi, Muhammad Bilal Tahir, Taswar Ahsan, Abdul Hannan, H. Elhosiny Ali, Hussein Alrobei and Meshal Alzaid

Chemical Physics, 2023, 568, 111851
DOI: 10.1016/j.chemphys.2023.111851

Effect of torsional deformation on electronic structure and optical properties of silicon-doped WS2

Shaoran Qian, Guili Liu, Lin Wei, Jingwei Zhao and Guoying Zhang

Mod. Phys. Lett. B, 2023, 37
DOI: 10.1142/S0217984923501919

N‐P Type Charge Compensatory Synergistic Effect for Schottky and Efficient Photoelectrocatalysis Applications: Doping Mechanism in (Nb/Re)@WS2/Graphene Heterojunctions

Zhonghao Zhou, Wei Qi, Zhi Li, Li Yang, Zhichao Lin and Renguo Guan

Chemistry A European J, 2025, 31
DOI: 10.1002/chem.202403963

Structural, phonon, thermodynamic, and electronic properties of MgFeH3 at different pressures: DFT study

Hafiz Hamid Raza, G. Murtaza and Maleeha Shafiq

Computational and Theoretical Chemistry, 2023, 1221, 114030
DOI: 10.1016/j.comptc.2023.114030

First principles study of the effect of Cu/Ag/Au single doping and point defects on the magnetic and photocatalytic properties of ZnO

Hanye Zhang, Qingyu Hou, Yulan Gu and Mude Qi

Chemical Physics, 2023, 570, 111906
DOI: 10.1016/j.chemphys.2023.111906

DFT and BoltzTrap investigations on the thermal and structural characteristics of the perovskite MgCuH3 and MgCoH3

Ayoub Koufi, Younes Ziat, Hamza Belkhanchi and Abdellah Bouzaid

Computational Condensed Matter, 2025, 42, e01010
DOI: 10.1016/j.cocom.2025.e01010

Investigation of structural, electronic, mechanical, optical and hydrogen storage properties of cobalt-based hydride-perovskites XCoH3 (X = In, Mn, Sr, Sn, Cd) for hydrogen storage application

Aman Rafique, Muhammad Usman, Jalil Ur Rehman, Aalia Nazeer, Hafeez Ullah and Altaf Hussain

Journal of Physics and Chemistry of Solids, 2023, 181, 111559
DOI: 10.1016/j.jpcs.2023.111559

Efficient N-P type charge compensatory synergistic effect for hydrogen production from water splitting: Theoretical design of V/Nb-Re co-doping MoX(X=S or Se)2 photocatalyst

Zhonghao Zhou, Bing Li, Zhi Li, Changfeng Wang and Renguo Guan

Molecular Catalysis, 2023, 551, 113662
DOI: 10.1016/j.mcat.2023.113662

New insight into the effect of C concentration on the structural stability, elastic modulus, hardness and thermodynamic properties of Nb C carbides

Yong Pan

International Journal of Refractory Metals and Hard Materials, 2024, 121, 106676
DOI: 10.1016/j.ijrmhm.2024.106676

Xenes-based heterostructure for photocatalytic energy conversion and environmental remediation: A review

Rong Hu, Jingxia Lai, Syed seerat Muhammad, Zongyu Huang, Hui Qiao and Xiang Qi

International Journal of Hydrogen Energy, 2025, 121, 283
DOI: 10.1016/j.ijhydene.2025.03.361

Borophene Potential for Developing Next-Generation Battery Applications: A Comprehensive Review

Naveed Ashraf and Younes Abghoui

Energy Fuels, 2023, 37, 14589
DOI: 10.1021/acs.energyfuels.3c02319

Effect of strontium (Sr) doping on the structural, electronic and optical properties of ZnO, by first-principles calculations

Issam Derkaoui, Mohamed Achehboune, Issam Boukhoubza, El mehdi El Allam, Zineb El Adnani, Luc Henrard and Abdellah Rezzouk

Physica B: Condensed Matter, 2023, 660, 414903
DOI: 10.1016/j.physb.2023.414903

Type-II heterojunction-based NiS/Borophene photocatalyst: Photocatalytic hydrogen production performance and mechanism

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