Increasing the Efficiency of Photocatalytic Water Splitting via Introducing Intermediate BandsClick to copy article linkArticle link copied!
- Xinbo MaXinbo MaHefei National Research Center for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui230026, ChinaMore by Xinbo Ma
- Wenjun ChuWenjun ChuHefei National Research Center for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui230026, ChinaMore by Wenjun Chu
- Youxi WangYouxi WangHefei National Research Center for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui230026, ChinaMore by Youxi Wang
- Zhenyu Li*Zhenyu Li*[email protected]Hefei National Research Center for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui230026, ChinaMore by Zhenyu Li
- Jinlong YangJinlong YangHefei National Research Center for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui230026, ChinaMore by Jinlong Yang
Abstract
Photocatalytic water splitting is a potential way to utilize solar energy. To be practically useful, it is important to have a high solar-to-hydrogen (STH) efficiency. In this study, we propose a conceptually new photocatalytic water splitting model based on intermediate bands (IBs). In this new model, introducing IBs within the band gap can significantly increase the STH efficiency limit (from 30.7% to 48.1% without an overpotential and from 13.4% to 36.2% with overpotentials) compared to that in conventional single-band gap photocatalytic water splitting. First-principles calculations indicate that N-doped TiO2, Bi-doped TiO2, and P-doped ZnO have suitable IBs that can be used to construct IB photocatalytic water splitting systems. The STH efficiency limits of these three doped systems are 10.0%, 12.0%, and 19.0%, respectively, while those of pristine TiO2 and ZnO without IB are only 0.9% and 1.6%, respectively. The IB photocatalytic water splitting model proposed in this study opens a new avenue for photocatalytic water splitting design.
Cited By
Smart citations by scite.ai include citation statements extracted from the full text of the citing article. The number of the statements may be higher than the number of citations provided by ACS Publications if one paper cites another multiple times or lower if scite has not yet processed some of the citing articles.
This article is cited by 14 publications.
- Feifan Chen, Haixia Liu, Qun Ji, Lijun Hu, Ming-Gang Ju, Fang Cheng, Xue-Jun Wu. Enhancing Near-Infrared Absorption by Modulation the Intermediate Band of Cu–Fe–S Semiconductors for Boosting Photocatalytic Hydrogenation of Nitroarenes. Chemistry of Materials 2025, 37
(9)
, 3113-3124. https://doi.org/10.1021/acs.chemmater.4c03131
- Shweta Gomey, Rinki Aggarwal, Mohd Fazil, Laxmikanta Mallick, Sayan Halder, Sucheta Sengupta, Biswarup Chakraborty, Tokeer Ahmad, Chanchal Chakraborty, Manoj Raula. Effect of Ni Metals on the [PTiW11O40]5– POM-Stabilized Self-Doped TiO2 NPs toward Visible Light-Induced Hydrogen Evolution Reactions. ACS Applied Energy Materials 2025, Article ASAP.
- Abinash Das, Dongyu Liu, Yifan Wu, Bayan Amer Abzakh, Madhumitha R, Preethi M, Elena A. Kazakova, Andrey S. Vasenko, Oleg V. Prezhdo. Origin of the Improved Photoelectrochemical and Photocatalytic Activity in a ZnO-TiO2 Nanohybrid Revealed by Experimental and Density Functional Theory Studies. The Journal of Physical Chemistry Letters 2024, 15
(29)
, 7524-7532. https://doi.org/10.1021/acs.jpclett.4c01641
- Tao Huang, Zi-Xuan Yang, Lei Li, Hui Wan, Can Leng, Gui-Fang Huang, Wangyu Hu, Wei-Qing Huang. Dipole Effect on Oxygen Evolution Reaction of 2D Janus Single-Atom Catalysts: A Case of Rh Anchored on the P6m2-NP Configurations. The Journal of Physical Chemistry Letters 2024, 15
(9)
, 2428-2435. https://doi.org/10.1021/acs.jpclett.3c03148
- Abinash Das, Dongyu Liu, Riu Riu Wary, Andrey S. Vasenko, Oleg V. Prezhdo, Ranjith G. Nair. Mn-Modified ZnO Nanoflakes for Optimal Photoelectrochemical Performance Under Visible Light: Experimental Design and Theoretical Rationalization. The Journal of Physical Chemistry Letters 2023, 14
(43)
, 9604-9611. https://doi.org/10.1021/acs.jpclett.3c02730
- Abinash Das, Dongyu Liu, Riu Riu Wary, Andrey S. Vasenko, Oleg V. Prezhdo, Ranjith G. Nair. Enhancement of Photocatalytic and Photoelectrochemical Performance of ZnO by Mg Doping: Experimental and Density Functional Theory Insights. The Journal of Physical Chemistry Letters 2023, 14
(18)
, 4134-4141. https://doi.org/10.1021/acs.jpclett.3c00736
- Lei Li, Zi-Xuan Yang, Tao Huang, Hui Wan, Jianhang Nie, Gui-Fang Huang, Wangyu Hu, Wei-Qing Huang. Out-of-plane polarization engineering: Optimizing exciton dissociation and solar-to-hydrogen efficiency in photocatalytic water splitting. Applied Physics Letters 2025, 126
(18)
https://doi.org/10.1063/5.0267520
- K. Mohammed Salman, Mohamed Zikriya, Gaurav Jhaa, C.G. Renuka. Modulating UV transparency and plasmonic behavior in Mg0.5Zn0.5O: A DFT analysis of structural, electronic, and thermodynamic optimization. Materials Science and Engineering: B 2025, 314 , 118000. https://doi.org/10.1016/j.mseb.2025.118000
- Heng Wang, Furong Xu, Songli Dai, Shiyu Xiao, Zhigang Yu, Zean Tian. Electronic, optical and photocatalytic water splitting properties of two-dimensional monolayers of Janus Cd
2
XY (X = S, Se; Y = Se, Te; X ≠ Y): a first-principles study. Physica Scripta 2025, 100
(3)
, 035921. https://doi.org/10.1088/1402-4896/adaf81
- Quan Li, Guangting Zhao, Hao Huang, Maoxiang Tao, Ling-Ling Wang, Xiaojun Zhu, Nan-Nan Luo. Limiting and achievable efficiencies of solar-to-hydrogen in heterojunction photocatalysts. Applied Physics Letters 2024, 125
(26)
https://doi.org/10.1063/5.0240009
- Wenxing Wang, Qingyu Hou. Effects of oxygen vacancies in different valence states on the electronic structure and photoelectric properties of 2D-TiO2(001): N under biaxial strain. International Journal of Hydrogen Energy 2024, 86 , 1020-1035. https://doi.org/10.1016/j.ijhydene.2024.08.498
- Devanshi Zala, Atul K Mishra, Indrajit Mukhopadhyay, Abhijit Ray. Structure-led manifestation of photocatalytic activity in magnetically recoverable spinel CuFe
2
O
4
nanoparticles and its application in degradation of industrial effluent dyes under solar light. Nanotechnology 2024, 35
(29)
, 295701. https://doi.org/10.1088/1361-6528/ad3c48
- Yunlai Zhu, Shuo Jiang, Jishun Zhang, Zihan Qu, Zuheng Wu, Zuyu Xu, Wei Hu, Yuehua Dai, Fei Yang. Janus monolayer PXC (X = As/Sb) for photocatalytic water splitting with a negative Poisson's ratio. Physical Chemistry Chemical Physics 2024, 26
(5)
, 4564-4571. https://doi.org/10.1039/D3CP04930B
- Yanhong Wang, Xinyu Li, Xiaoqiang Du, Xiaoshuang Zhang. Modulation of the electronic structure of Co2P by Mo, Fe co-doping for efficient urea electrolysis. International Journal of Hydrogen Energy 2024, 51 , 448-461. https://doi.org/10.1016/j.ijhydene.2023.06.240
Article Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.
Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.
The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated.