First-principles studies on the electronic and photocatalytic water splitting properties of surface functionalized Y2C-based MXenes

Sheng-Yi Zhang, Ni-Ping Shi, Chuan-Kui Wang and Guang-Ping Zhang

Phys. Chem. Chem. Phys., 2024, 26, 412
DOI: 10.1039/D3CP04191C

High performance photocatalytic water splitting in two-dimensional BN/Janus SnSSe heterojunctions: ab initio study

Fan Xiang, RuiHao Tan, QingYu Xie and KaiWang Zhang

Phys. Chem. Chem. Phys., 2025, 27, 7965
DOI: 10.1039/D5CP00614G

Strain-tunable 2D phosphorene oxide monolayers: achieving direct bandgap and ultrahigh carrier mobility for advanced photovoltaic materials

Shijie Liu, Danni Tao, Xiaoran Li, Wenhao Zhao, Rui Zhang, Hui Du, Shifeng Niu and Hui Wang

Phys. Scr., 2025, 100, 115922
DOI: 10.1088/1402-4896/ae1387

Two-dimensional multifunctional group-11 chalcogenides with robust photo-corrosion resistance and high conversion efficiency for photocatalytic water splitting

Yufei Xue, Qingyan Li, Yanping Cao, Zhengyang Lu, Lei Gao and Jinming Cai

International Journal of Hydrogen Energy, 2026, 198, 152724
DOI: 10.1016/j.ijhydene.2025.152724

Single-layer GaInS3: Water-splitting photocatalyst with high solar conversion efficiency and long carrier lifetime from first-principles investigation

Zhi Long, Yi Xiang, Guo-Zhen Zhang, Xi Qin, Song Wu, Wen-Hao Song, Xing-Ming Liu, Jie Cheng, Li-Li Liu, Shi-Fa Wang, Yong Wei, Lei Hu, Xiang-Kai Deng, Chun-Ming Yang and Xing Zou

International Journal of Hydrogen Energy, 2024, 62, 250
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Two-dimensional T-C3N functionalized with sodium: A promising platform for solid-state hydrogen storage

José A.S. Laranjeira, Nicolas F. Martins, Bill D. Aparicio-Huacarpuma, Kleuton A.L. Lima, Luiz A. Ribeiro and Julio R. Sambrano

Physica B: Condensed Matter, 2025, 719, 417945
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Revolutionizing hydrogen storage: A first-principles investigation of XTiB2H6 (X= Li, Na and K) hydrides double perovskites for structural, optoelectronic, and mechanical properties

Kisa Fatima, A. Alqahtani, Zeesham Abbas and Amna Parveen

International Journal of Hydrogen Energy, 2025, 170, 151160
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Achieving 7.1 wt% H₂ storage with optimal binding energy via yttrium anchoring on C₃P₄: A first-principles investigation

Muhammad Irfan, Fatma A. Ibrahim, Mohamed S. Hamdy, Abdullah Almohammedi, Emad.M. Ahmed and Hesham M.H. Zakaly

Chemical Physics Letters, 2026, 883, 142527
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Janus MSH ( M = Sc, Y, V, Nb, Ta) monolayers: Promising candidates for photocatalytic water splitting and out-of-plane piezoelectricity

Luo Yan, Ruiqi Ku, Yiqi Huo, Lei Hu, Xue-Kun Chen, Bao-Tian Wang and Liujiang Zhou

Phys. Rev. B, 2025, 112
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Anisotropic Janus monolayers BXY (X = P, as or Sb, Y = S, Se or Te) for photocatalytic water splitting: A first-principles study

Yanfu Zhao, Bofeng Zhang and Jiahe Lin

Solar Energy, 2025, 288, 113320
DOI: 10.1016/j.solener.2025.113320

Two-dimensional alkali auride bimetallene semiconductors for activating photocatalytic water splitting: Synergistic interaction of electronegativity difference and carrier mobility

Jinbo Hao, Bixuan Zhang, Baonan Jia, Xinhui Zhang, Chunling Zhang, Ge Wu, Yuanzi Li, Qiyu Li, Shuli Gao, Jiaojiao Pan, Huanran Gong and Pengfei Lu

Journal of Colloid and Interface Science, 2025, 695, 137723
DOI: 10.1016/j.jcis.2025.137723

Design of Isomeric 2D COFs for Visible Light-Driven Overall Water Splitting: Insights and Electronic Structure Modulation

Xue Liang, Bo Feng, Jiawei Xu, Yang Lu, Lina Wu and Guangbo Che

J. Phys. Chem. C, 2025, 129, 4841
DOI: 10.1021/acs.jpcc.4c07856

Impact of LiTi and NaTi codecoration on hydrogen storage performance of C20 nanocage: A density functional theory study

K.B. Nerkar, M.R. Sonawane and Ajay Chaudhari

Chemical Physics Letters, 2026, 883, 142525
DOI: 10.1016/j.cplett.2025.142525

C-C dimer insertion boosts photocatalytic water-splitting performance of 2D III–VI: A first-principles study

Hongyu Zhang, Xin Zhu, Bofeng Zhang and Jiahe Lin

Solar Energy, 2025, 302, 114068
DOI: 10.1016/j.solener.2025.114068

Two-dimensional In2Se3/In2SeTe heterojunction: Water-splitting photocatalyst with Ultra-low exciton binding and Ultra-high solar-to-hydrogen efficiency

Lei Hu, Chao Zhang, Si-Hai Wen, Xing Zou, Hui Xie, Le-Jun Wang, Yi Xiang, Wen-Bo Yuan, Zhi Long, Liang-Liang Tian, Jing Xiang, Wen-Hao Song, Chun-Ming Yang and Shi-Fa Wang

International Journal of Hydrogen Energy, 2024, 92, 721
DOI: 10.1016/j.ijhydene.2024.10.315

First principles study of quaternary SiXSSe (X = Ge, Sn) monolayers with lone-pair electrons: Promising photocatalysts with strong piezoelectric response for overall water splitting

Haoran Huo, Hanwen Liang, Lei Xu, Zhenhua Li, Ran Jia, Zhiqiang Wang and Kang Xu

Solid State Communications, 2026, 414, 116458
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Stability, electronic and optical properties of group IV-carbide semiconductors: Graphenyldiene, and naphthylene-based monolayers

José A.S. Laranjeira, Yusuf Zuntu Abdullahi and Robin Chang Yee Hui

Journal of Physics and Chemistry of Solids, 2025, 207, 112960
DOI: 10.1016/j.jpcs.2025.112960

Design and first-principles study of Sc2SSeCl2 monolayer as a promising photocatalyst for water splitting

Kaihua Zhu, Dandan Mao, Shuaikang Wang, Rundong Wan, Zhengfu Zhang, Mengnie Li and Guocai Tian

Micro and Nanostructures, 2025, 207, 208303
DOI: 10.1016/j.micrna.2025.208303

Adsorption of H2, CH4, and their mixture on Na-decorated [1, 1]Paracyclophane: An atomistic approach

Smruti Ranjan Parida and Sridhar Sahu

International Journal of Hydrogen Energy, 2026, 218, 154070
DOI: 10.1016/j.ijhydene.2026.154070

A machine learning-DFT assisted structural screening for efficient polymer donors for their potential photovoltaic material applications

Hussein A.K. Kyhoiesh, Karrar H. Salem, Azal S. Waheeb, Talib M. Hanoon, Amasee F. Jabbar, Ashraf Y. Elnaggar, Islam H. El Azab, Mohamed H.H. Mahmoud and Ahmed A. Al-Kubaisi

Materials Chemistry and Physics, 2025, 345, 131210
DOI: 10.1016/j.matchemphys.2025.131210

A theoretical investigation of transition metal doping-engineered MoSi2N4 materials as highly efficient photocatalysts for water splitting

Jinbo Hao, Yuanzi Li, Baonan Jia, Xinhui Zhang, Chunling Zhang, Ge Wu, Shuli Gao, Yirong Ma, Bixuan Zhang and Pengfei Lu

International Journal of Hydrogen Energy, 2024, 82, 492
DOI: 10.1016/j.ijhydene.2024.07.310

Single-Layer GaInSe3: Promising Water-Splitting Photocatalyst with Solar Conversion Efficiency over 30% from Theoretical Calculations

Li-Li Liu, Ru-Fei Tang, De-Fen Li, Ming-Xia Tang, Bing-Zhong Mu, Zheng-Quan Hu, Shi-Fa Wang, Yu-Feng Wen and Xiao-Zhi Wu

Molecules, 2023, 28, 6858
DOI: 10.3390/molecules28196858

Single-layer GaInTe3: Water-splitting photocatalyst low exciton binding and ultrahigh solar conversion efficiency

Jia-Yu Bao, Si-Hai Wen, Yi Xiang, Le-Jun Wang, Tong-De Rao, Wen-Bo Yuan, Chun-Ming Yang, Mei-Ying Huang, Yong-Sheng Xie, Kai Wu and Lei Hu

Vacuum, 2025, 231, 113795
DOI: 10.1016/j.vacuum.2024.113795

Electronic, optical and photocatalytic properties of 2D penta-Pd2Pt2P4X2Y2 (X ≠ Y = S, Se, Te) Janus monolayers: a first principles study

Tausif Iqbal, Gul Rehman, Saif Ullah, Imad Khan, Rashid Ahmad and Iftikhar Ahmad

Opt Quant Electron, 2024, 56
DOI: 10.1007/s11082-024-07624-9

Lithium-based hydride perovskites LiXH3 (X = Mo, Tc, Rh) for hydrogen storage applications: a DFT study

A. Waqdim, M. Agouri, H. Ouhenou, H. Fatihi, A. Abbassi, S. Taj, B. Manaut and M. El Idrissi

International Journal of Hydrogen Energy, 2025, 153, 150065
DOI: 10.1016/j.ijhydene.2025.150065

Direct type-II band alignment in CdO/GaSe vdW heterojunction: A DFT study for solar hydrogen production in broad pH range

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

Chemical Physics Letters, 2025, 879, 142424
DOI: 10.1016/j.cplett.2025.142424

Quantum mechanical calculations of H2 storage capacity in $$\gamma$$-C3Sb4 nanotubes: a DFT study

M. Irfan, E. M. Ahmed, N. Alwadie and N. U. Munavvarovic

Indian J Phys, 2026
DOI: 10.1007/s12648-026-03945-5

Synergistic ion effect-regulated two-dimensional multi-size microporous Polyaramid: An efficient corrosion-resistant photocatalyst for seawater splitting

Bixuan Zhang, Jinbo Hao, Baonan Jia, Xinhui Zhang, Chunling Zhang, Ge Wu, Qiyu Li, Zhiyuan Zhou, Asim Rahim, Yiyuan Yin, Huanran Gong and Pengfei Lu

Journal of Photochemistry and Photobiology A: Chemistry, 2026, 476, 117075
DOI: 10.1016/j.jphotochem.2026.117075

First-principles prediction of two-dimensional GaO/ZnO heterostructure: Atomic structure and electronic properties

Hongduo Hu, Zhihua Xiong, Juanli Zhao and Lanli Chen

Vacuum, 2026, 250, 115318
DOI: 10.1016/j.vacuum.2026.115318

First-principles study on optoelectronic properties of monolayer Zn- and Cd-based phosphosulfide materials

Hao Chen and Hui Zhang

Physica B: Condensed Matter, 2025, 716, 417741
DOI: 10.1016/j.physb.2025.417741