First-principles calculations of the photocatalytic performance of ZnO–MX2 (M = Mo, W; X = S, Se) heterojunctions

Meng-Yao Dai, Xue Wen, Rui Xia, Yi-Min Zheng, Lai Wei, Li-Li Zhang, Xiao-Hui Liang and Yi-Neng Huang

RSC Adv., 2025, 15, 23489
DOI: 10.1039/D5RA03215F

A study of the electronic structure and mechanical stability of three TiO2/CeO2 interfaces for high-quality core–shell abrasives for efficient polishing

Hui Ling Jia, Jie Zhang, Xin Ze Zhang, Xin Tan and Ya Nan Cao

Phys. Chem. Chem. Phys., 2025, 27, 22768
DOI: 10.1039/D5CP03655K

Thermoelectric performance of Janus monolayers embedded in MX2-based superlattices: a computational insight

Tanu Choudhary, Shivani Vinod and Raju K Biswas

Phys. Chem. Chem. Phys., 2026, 28, 5288
DOI: 10.1039/D5CP04414F

Fast charge separation from synergistic effect of plasma Bi metal and BiOCl/SrTiO3 S-scheme heterojunction promotes NO deep removal

Jiaoping Si, Hongjing Liu, Wendong Zhang, Dengyu Jiao, Wangxing Ai, Yuerui Ma, Lihuan Feng, Xing’an Dong, Wenjie He and Peng Chen

Journal of Colloid and Interface Science, 2025, 694, 137627
DOI: 10.1016/j.jcis.2025.137627

Direct Z-scheme MS2/Si2PAs (M = Zr, Hf) heterostructures for efficient water splitting: A first-principles study

Ting Lv, Meng Ge, Yang Zeng, Degao Xu, Yipeng Zhao and Gang Ouyang

Applied Physics Letters, 2024, 124
DOI: 10.1063/5.0189622

Doping and interface engineering accelerating spatial charge separation and transfer on 2D/2D Sn-In2S3/CdS Z-scheme heterojunction for efficient light-to‑hydrogen conversion

Quanwei Yang, Jinxiao Li, Jian Jiang, Yuxiao Chen, Saisai Yuan, Guangchuan Chen and Chuanxiang Chen

Journal of Colloid and Interface Science, 2026, 701, 138683
DOI: 10.1016/j.jcis.2025.138683

Designing two-dimensional photocatalytic water splitting materials based on electronegativity: A case study of Mg3XN4 (X = Cr, Mo, and W)

Wen-yu Fang, Sheng-an Chen, Kai Jin, Ping Xue, Xiao-fei Sheng and Chunjing Liu

Fuel, 2025, 392, 134913
DOI: 10.1016/j.fuel.2025.134913

A promising direct Z-scheme GaAs/HfS2 van der Waals heterostructure photocatalyst for overall water-splitting using infrared, visible and ultraviolet solar spectrum

Yan Zhang, Jia-Hui Li and Li Duan

Chemical Physics, 2026, 601, 112965
DOI: 10.1016/j.chemphys.2025.112965

ZrS2/Ga2SSe heterojunction: A direct Z-scheme heterojunction with excellent photocatalytic performance across the entire pH range and high solar-to-hydrogen efficiency

Wenqiang Li, Yongchao Liang, Xiaoxiao Li, Bingxiao Ma, Jian Xiong and Quan Xie

International Journal of Hydrogen Energy, 2024, 94, 166
DOI: 10.1016/j.ijhydene.2024.10.437

Two-dimensional ferroelectric heterostructures for overall water-splitting from DFT aspects

Tingting Bo, Dejun Li, Yanyu Liu and Wei Zhou

Computational Materials Science, 2024, 231, 112599
DOI: 10.1016/j.commatsci.2023.112599

High-efficiency photocatalytic water splitting via direct Z-scheme charge transfer in GaN/ZrS2 van der Waals heterojunction

Liqin Zhang, Qingquan Xiao, Shengyong Jian, Jianfeng Ye, Fuqiang Ai, Sheng Li and Xiaoping Wu

Journal of Photochemistry and Photobiology A: Chemistry, 2026, 472, 116801
DOI: 10.1016/j.jphotochem.2025.116801

Direct Z-scheme SnS₂/WTe₂ heterojunction for enhanced visible-light-driven water splitting performance based on DFT

Jie Li, Yongchao Liang, Xiaoxiao Li, Gongmin Wei, Zhihan Zhang and Qian Chen

Molecular Catalysis, 2025, 579, 115048
DOI: 10.1016/j.mcat.2025.115048

Janus XYTe2 monolayers and GaInTe2 bilayer: promising materials for photocatalytic water splitting - a first-principles study

Gang Guo, Yongcheng Chen and Gencai Guo

Journal of Science: Advanced Materials and Devices, 2026, 11, 101065
DOI: 10.1016/j.jsamd.2025.101065

Exploration of two-dimensional XPY3 (X = Zn, Cd; Y S, Se) for photocatalytic water splitting

Qin Qun, Xiao-fei Sheng, Xiao-xiao Rao, Wen-yu Fang and Cenglin Yao

International Journal of Hydrogen Energy, 2024, 69, 1460
DOI: 10.1016/j.ijhydene.2024.05.130

Photocatalytic properties of two-dimensional CdO/ZrS2 heterojunctions:A first-principles study

Deming Ma, Xiaoyu Yang, Huan Li, Yuhu Fu, Enling Li, Lin Zhang, Yang Shen and Zhen Cui

International Journal of Hydrogen Energy, 2024, 96, 369
DOI: 10.1016/j.ijhydene.2024.11.284

TeGa2S/SeMoTe Heterojunction: A Promising Z-Scheme Photocatalyst for Overall Water Splitting via a Four-Step Screening Approach

Fan Yang, Pascal Boulet and Marie-Christine Record

J. Phys. Chem. C, 2025, 129, 22514
DOI: 10.1021/acs.jpcc.5c05754

Direct Z-scheme Sc2CF2/SnS2 heterojunction with high solar-to-hydrogen efficiency for photocatalytic water splitting

Fuqiang Ai, Qingquan Xiao, Jianfeng Ye, Dahai Yu, Songguo Yu, Liqin Zhang, Quan Xie, Sheng Li and Xiaoping Wu

Journal of Environmental Chemical Engineering, 2025, 13, 119185
DOI: 10.1016/j.jece.2025.119185

Research on Adjusting Electronic Transport with MoSi2N4/ZrS2(HfS2) II-Type Heterojunction for Photocatalytic Hydrogen Production

Ye Tian, Boyao Zhang, Junyu Chen, Mengxin Ji, Hao Ren and Yuhua Chi

Acta Chimica Sinica, 2025, 83, 498
DOI: 10.6023/A25010029

SnC/PtS2 heterostructure: A promising direct Z-scheme photocatalyst with tunable electronic optical properties and high solar-to-hydrogen efficiency

Kanghao Liang, Jing Wang, Xing Wei, Yan Zhang, Yun Yang, Jian Liu, Ye Tian and Li Duan

International Journal of Hydrogen Energy, 2023, 48, 38296
DOI: 10.1016/j.ijhydene.2023.06.156

S-Scheme Boron Phosphide/MoS2 Heterostructure with Excellent Light Conversion Ability for Solar Cells and Water Splitting Photocatalysts

Yuncai Jiang, Shuangying Lei and Mingyuan Wang

ACS Appl. Mater. Interfaces, 2024, 16, 30521
DOI: 10.1021/acsami.4c03567

A DFT investigation of nanomaterial BN/WSe2 heterostructure: A potential cadmium adsorbent

Hang Yuan, Chi Liu, Yue Feng, Xin Liu and Tao Shen

Materials Today Communications, 2024, 41, 110943
DOI: 10.1016/j.mtcomm.2024.110943

First-principles study of GeC/Ga2SO heterostructure as a potential direct Z-scheme photocatalyst for water splitting

Xin Huang, Kang Xu, Jiahao Li, Wei Chen, Zhenxing Yang, Kebin Ding, Yujie Leng, Yakui Weng, Shuai Dong, Yunhui Wang and Zhihong Yang

Materials Today Sustainability, 2024, 28, 100989
DOI: 10.1016/j.mtsust.2024.100989

S-scheme MoSTe/WSeTe heterostructures induced by stacking engineering: A switch-like strategy for efficient photocatalytic hydrogen evolution

Yuncai Jiang, Shuangying Lei, Chiahsiang Hung and Zixian Li

International Journal of Hydrogen Energy, 2025, 170, 151246
DOI: 10.1016/j.ijhydene.2025.151246

First-principles study of the Sc2CF2/WS2 heterostructure: Electronic structure and strain effects

Ze-Hua Wang, Meng-Yao Dai, Hua-Biao Yu, Yi-Neng Huang, Li-Li Zhang and Bo-Cheng Lei

Journal of Applied Physics, 2025, 138
DOI: 10.1063/5.0306263