Publications
Featured Research
First-Principles Study of Polarons in Bismuth Vanadate
Our latest work in J. Phys. Chem. C (2025) systematically compares the formation and behavior of polarons across multiple crystal phases of BiVO4, providing theoretical guidance for performance optimization.
My name is indicated in bold in the citations below.
First-Author Publications
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First Author
2025
Xiao Jiang, Xu Cheng, Zhanqi Liu, Liyun Ding, Weihua Han*. "First-Principles Study of Polarons in Multiple Crystal Phases of Bismuth Vanadate". The Journal of Physical Chemistry C 129.42 (2025): 19190-19198.
Abstract
Bismuth vanadate (BiVO4) is a promising photoanode material for solar water splitting. However, its poor charge transport efficiency remains a bottleneck. In this work, we perform comprehensive density functional theory (DFT) calculations to investigate small polaron formation in monoclinic, tetragonal, and orthorhombic phases of BiVO4. We find that electron polarons are energetically favorable in all phases, with binding energies ranging from 0.3 to 0.5 eV. Our results provide theoretical guidance for optimizing carrier mobility via strain engineering and doping. -
First Author
2025
Xiao Jiang, Xu Cheng, Zhanqi Liu, Liyun Ding, Weihua Han*. "Understanding Polaron Dynamics in CeO2 for Advanced Catalytic Material Design". Physical Chemistry Chemical Physics 27 (2025): 21673-21682.
Abstract
Ceria (CeO2) is widely used in catalysis due to its remarkable oxygen storage capacity (OSC). This study employs DFT+U calculations to elucidate the dynamics of small polarons associated with oxygen vacancies. We reveal a strong coupling between lattice vibrations and electronic localization, which significantly affects the surface reactivity. -
First Author
2022
Xiao Jiang, Xu Cheng, Zemin Zhang*, Tao Chen, Kun Tao, Weihua Han*. "Computation-assisted performance optimization for photoelectrochemical photoelectrodes". Applied Physics Letters 120 (2022): 063901.
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First Author
2018
Xiao Jiang, Zemin Zhang, Junfeng Mei, Dongyan Han, Mingzheng Xie, Fangcong Wang, Erqing Xie, Weihua Han*. "Carbon quantum dots based charge bridge between photoanode and electrocatalysts for efficiency water oxidation performance". Electrochimica Acta 273 (2018): 208-215.
Co-authored Publications
- Zhanqi Liu, Xiao Jiang, Xu Cheng, Yue Pei, Xinkong Wei, Weihua Han*, Wei Tang, Zhong Lin Wang*. "Catalytic Effect of Gray Gallium Nitride for Hydrogen Peroxide Generation: Insights into Mechanical Stimuli-Driven Semiconductor-Liquid Interface Alteration". ACS nano 19.37 (2025): 33361-33371.
- Xu Cheng, Xiao Jiang, Kun Tao, Qing Su, Yanrong Wang, Erqing Xie*. "Microscopic Nature of Gas Adsorption on WO3 Surfaces: Electron Interaction and Localization". The Journal of Physical Chemistry Letters 11.21 (2020): 9070-9078..
- Yinyi Ma, Xiao Jiang, Rongke Sun, et al. "Z-scheme Bi2O2.33/Bi2S3 heterojunction nanostructures for photocatalytic overall water splitting". Chemical Engineering Journal 382 (2020): 123020..
- Bo Liu, Xiao Jiang, Xiaolin Jiang, et al. "Z-Scheme Photocarrier Transfer Realized in Tungsten Oxide-Based Photocatalysts by Combining with Bismuth Vanadate Quantum Dots". Inorganic Chemistry 60.5 (2021): 3057-3064..
- Zemin Zhang, Xiao Jiang, Junfeng Mei, et al. "Improved photoelectrocatalytic hydrogen generation through BiVO4 quantum-dots loaded on nano-structured SnO2 and modified with carbon quantum-dots". Chemical Engineering Journal 331 (2018): 48-53..
- Jialin Shao, Huiya Liu, Xiao Jiang, et al. "High Performance Ferroelectric-modulated Photoelectrodes by Using Grid Charge Collector". Advanced Functional Materials 34.32 (2024): 2316409..
- Mengdi Sun, Wanhu Chen, Xiao Jiang, et al. "Optoelectrical Regulation of CuBi2O4 Photocathode via Photonic Crystal Structure for Solar-Fuel Conversion". ACS Applied Materials & Interfaces 14.38 (2022): 43946-43954..