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RESEARCH PAPER · International Journal of Hydrogen Energy · 2024

Mechanism of interface modulation of g-C3N4/β-ZrNBr S-type heterojunction to enhance photocatalytic performance

Zizhou Cai, Baozhong Zhu, Jiuyu Chen, Jun Liu, Qi Yang, Haifei Chen, Minggao Xu, Yunlan Sun

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Mechanism of interface modulation of g-C3N4/β-ZrNBr S-type heterojunction to enhance photocatalytic performanceOriginalFirst-principles study of the electronic, optical adsorption, and photocatalytic water-splitting properties of a strain-tuned SiC/WS2 heterojunction41Tuning the photocatalytic performance of halide perovskites for efficient solar hydrogen production: A DFT study of CsGeCl3-xXx (X= Br, I)28Boosted photoinduced charge separation in FeNi2S4@Cd0.9Zn0.1S Step-scheme heterojunction for photothermal assisted photocatalytic water splitting into hydrogen31Enhanced photocatalytic hydrogen production of the S-scheme GeC/β-ZrNBr heterostructure by external electric field: A first-principles study8Advances in computational design of van der Waals heterostructures for photocatalytic water splitting15Performance and mechanism study on the degradation of RhB by I-g-C3N4@MoO3 heterojunction16Utilizing the Water Instability of Cs3Bi2Br9 Perovskite for In Situ Growth of BiOBr Nanosheets on g-C3N4 toward Enhanced Photocatalytic Activity12Compressive strain effects on the photocatalytic and optoelectronic properties of CsInBr 3 for efficient hydrogen production: A DFT study9S-type homojunction and pyroelectric effect synergistically improve dye degradation efficiency of BaTiO3 pyro-photoelectrical coupling system1A novel Janus InN/PtSSe heterostructure for highly efficient overall water splitting via a third-generation Z-scheme: A first-principles study8Design of planar 2D semiconductors incorporating sp²-hybridized group 13 metals with boron, carbon, and nitrogen0DFT-based first-principles study of structural, electronic, optical, and photocatalytic properties of oxygen-doped SnSe2The role of distinct metal cocatalysts in tuning β-ZrNBr for diverse photocatalytic applications0Lead-free RbSnCl3-Based halide perovskites for solar-to-hydrogen conversion: Insights from DFT calculations3Z-Scheme BTe/WS2 heterostructure for improved photocatalytic water splitting: Design and theoretical insights6First-principles investigation of structural, electronic, optical, and photocatalytic properties of A2SeBr6 (A = K, Rb, Cs) double perovskites for hydrogen production7First-principles investigation of strain-tuned optoelectronic properties of Rb2AgBiBr6 for photocatalytic hydrogen production and CO2 reduction4Ab-initio investigation of structural, elastic, optoelectronic, thermoelectric and photocatalytic properties of chalcogen-doped Sr2GaSbO6 for multifunctional energy applications1Strain-engineered optoelectronic and photocatalytic properties of vacancy-free double perovskite Cs2KInI6 for hydrogen production: A first-principles study1Spatial confinement-induced electronic regulation of cobalt-modulated mineral MnOx on carbon nitride for sulfur-resistant simultaneous NO and Hg0 removal0

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  1. First-principles study of the electronic, optical adsorption, and photocatalytic water-splitting properties of a strain-tuned SiC/WS2 heterojunction

    International Journal of Hydrogen Energy · 2024-09-10

    Jianfei Ren, Jiying Zhang, Bowen Tian, Zilong Pan, Shan Wang, Shan Wang, Kaihua He, Kaihua He, Hongxia Zhong, Qingbo Wang

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  2. Tuning the photocatalytic performance of halide perovskites for efficient solar hydrogen production: A DFT study of CsGeCl3-xXx (X= Br, I)

    Solid State Communications · 2024-10-09

    Mihade El Akkel, Hamid Ez-zahraouy A

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  3. Boosted photoinduced charge separation in FeNi2S4@Cd0.9Zn0.1S Step-scheme heterojunction for photothermal assisted photocatalytic water splitting into hydrogen

    Journal of Colloid and Interface Science · 2024-11-20

    Ping Su, Shikai Wang, Dong Zhang, Dong Zhang, Tengteng Liang, Huaihao Zhao, Nan Qing Yang, Dafeng Zhang, Dafeng Zhang, Peiqing Cai, Xipeng Pu

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  4. Enhanced photocatalytic hydrogen production of the S-scheme GeC/β-ZrNBr heterostructure by external electric field: A first-principles study

    Applied Surface Science · 2024-12-25

    Shuangyan Wu, Zizhou Cai, Xuli Tian, Baozhong Zhu, Minggao Xu, Yunlan Sun

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

    Journal of Materials Chemistry A · 2025-01-01

    Ramandeep Singh, Pooja Jamdagni, Ashok Kumar, Kumar Tankeshwar, Ravindra Pandey

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  6. Performance and mechanism study on the degradation of RhB by I-g-C3N4@MoO3 heterojunction

    Applied Surface Science · 2025-02-16

    Hao Yang, Li Han, Dongrui Hou, Yongchang Liu, Shuaijun Huang, Zirui Peng, Zirui Yang, Tianliang Lu, Xiaoqin Si, Xin Liu, Jinrong Li, Jianfeng Wang

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  7. Utilizing the Water Instability of Cs3Bi2Br9 Perovskite for In Situ Growth of BiOBr Nanosheets on g-C3N4 toward Enhanced Photocatalytic Activity

    ACS Applied Nano Materials · 2025-03-21

    Yasaman Poursam, Nemat Tahmasebi, Hamed Derikvand, Hamze Moayeri

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  8. Compressive strain effects on the photocatalytic and optoelectronic properties of CsInBr 3 for efficient hydrogen production: A DFT study

    Surfaces and Interfaces · 2025-08-11

    Aya Chelh, Boutaina Akenoun, Smahane Dahbi, Hamid Ez-zahraouy A

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  9. S-type homojunction and pyroelectric effect synergistically improve dye degradation efficiency of BaTiO3 pyro-photoelectrical coupling system

    Journal of Alloys and Compounds · 2025-08-18

    Mei Ma, Chengyi Wang, Zhifeng Liu

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  10. A novel Janus InN/PtSSe heterostructure for highly efficient overall water splitting via a third-generation Z-scheme: A first-principles study

    International Journal of Hydrogen Energy · 2025-09-11

    Khawla Chaoui, Ali Hamidani, Kamel Zanat

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  11. Design of planar 2D semiconductors incorporating sp²-hybridized group 13 metals with boron, carbon, and nitrogen

    Nano Energy · 2025-10-26

    Zihan Zhang, Klaus Leifer, Rajeev Ahuja, Wei Dong Luo

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  12. DFT-based first-principles study of structural, electronic, optical, and photocatalytic properties of oxygen-doped SnSe

    Computational Condensed Matter · 2025-12-05

    B. Echbani, Naoual Bekkioui, I. Ait Brahim, Hamid Ez-zahraouy A

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  13. The role of distinct metal cocatalysts in tuning β-ZrNBr for diverse photocatalytic applications

    Catalysis Science & Technology · 2026-01-01

    Ziyu Liu, Qianli Lin, Hao Dong, Xin Zhou

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  14. Lead-free RbSnCl3-Based halide perovskites for solar-to-hydrogen conversion: Insights from DFT calculations

    Journal of Physics and Chemistry of Solids · 2026-01-12

    Imane Laazizi, B. Jaber, Nejma Fazouan, Larbi Laânab

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  15. Z-Scheme BTe/WS2 heterostructure for improved photocatalytic water splitting: Design and theoretical insights

    International Journal of Hydrogen Energy · 2026-02-19

    Longxin Xiao, Shuangyan Wu, Zizhou Cai, Yunlan Sun, Baozhong Zhu

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  16. First-principles investigation of structural, electronic, optical, and photocatalytic properties of A2SeBr6 (A = K, Rb, Cs) double perovskites for hydrogen production

    Chemical Physics · 2026-04-30

    Houda Siah, Meryem Sabri, Aya Chelh, Hamid Ez-zahraouy A

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  17. First-principles investigation of strain-tuned optoelectronic properties of Rb2AgBiBr6 for photocatalytic hydrogen production and CO2 reduction

    Journal of Physics and Chemistry of Solids · 2026-07-06

    Meryem Sabri, Houda Siah, Aya Chelh, Hamid Ez-zahraouy A

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  18. Ab-initio investigation of structural, elastic, optoelectronic, thermoelectric and photocatalytic properties of chalcogen-doped Sr2GaSbO6 for multifunctional energy applications

    Computational Condensed Matter · 2026-07-30

    Houda Siah, Meryem Sabri, Aya Chelh, Hamid Ez-zahraouy A

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  19. Strain-engineered optoelectronic and photocatalytic properties of vacancy-free double perovskite Cs2KInI6 for hydrogen production: A first-principles study

    Inorganic Chemistry Communications · 2026-08-06

    Houda Siah, Meryem Sabri, Aya Chelh, Hamid Ez-zahraouy A

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  20. Spatial confinement-induced electronic regulation of cobalt-modulated mineral MnOx on carbon nitride for sulfur-resistant simultaneous NO and Hg0 removal

    Chemical Engineering Journal · 2026-10-01

    郭敬为, Shibo Zhang, Zhihui Zhang, Xiaomeng Zhang, Sisi Huo, Yongchun Zhao, Juan Dang, Qingzhu Zhang

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