王宇航，博士
Email：849560568@qq.com
基本信息
博士，研究方向：理论电催化；金属离子电池电极材料开发；机器学习辅助材料设计；AI智能体开发；近年来，发表SCI一作学术论文9篇。
教育经历
2021-2025 香港城市大学 博士
2018-2021 郑州大学 硕士
2014-2018 河南工业大学 学士
工作履历
2025-至今 南阳师范学院 化学与制药工程学院
研究方向
1.CO2还原电催化剂的理论研究：（1）基于密度泛函理论，利用VASP探索2D材料（例如，MXene，C2N）表面负载金属团簇的CO2还原领域的潜在应用价值和反应机理;（2）针对界面电场效应，探究其对Sn基催化剂（SnO2等）表面CO2电还原为HCOOH的pH依赖性能的影响。
2.机器学习在催化领域的应用研究：采用 Python 语言，利用机器学习的方法筛选高性能，低成本的高效催化剂。
学术成果
1. Wang Y#, Wu Z,# Jiang Y, et al. Bridging Theory and Experiment: Machine Learning Potential‐Driven Insights into pH‐Dependent CO₂ Reduction on Sn‐Based Catalysts[J]. Advanced Functional Materials, e06314.
2. Wang Y, Zhang D, Sun B, et al. Divergent Activity Shifts of Tin‐Based Catalysts for Electrochemical CO2 Reduction: pH‐Dependent Behavior of Single‐Atom versus Polyatomic Structures[J]. Angewandte Chemie International Edition, e202418228.
3. Wang, Y, Zhang, Y, Ma, N, Zhao, J, Xiong, Y, Luo, S, & Fan, J. (2024). Machine learning accelerated catalysts design for CO reduction: An interpretability and transferability analysis. Journal of Materials Science & Technology, 213, 14-23.
4. Wang, Y, Zhang, Y, Ma, N, Zhao, J, Xiong, Y, Luo, S, & Fan, J. (2024). High-selectivity CO2-to-CH4 electrochemical reduction on copper trimer: A theoretical insight. Surfaces and Interfaces, 50, 104498.
5. Wang Y, Ma N, Zhang Y, et al. (2023). Cu4@C2N for effective electrochemical CO2 reduction and intermediates dependent adsorption behaviours: A computational study[J]. Applied Surface Science, 626: 157126.
6. Wang Y#, Ma N#, Liang B, et al. (2022). Exploring the potential of Ti2BT2 (T= F, Cl, Br, I, O, S, Se and Te) monolayers as anode materials for lithium and sodium ion batteries[J]. Applied Surface Science, 596: 153619.
7. Wang Y, Xie Y, Zhang C, et al. (2021). Tuning the oxygen mobility of CeO2 via Bi-doping for diesel soot oxidation: Experimental and DFT studies[J]. Journal of Environmental Chemical Engineering, 9(1): 105049.
8. Wang Y, Ma N, Zhang Y, et al. (2023). S-functionalized 2D V2B as a promising anode material for rechargeable lithium ion batteries[J]. Physical Chemistry Chemical Physics, 25, 4015-4024.
9. Wang Y, Zhang L, Zhang C, et al. (2020). Promoting the generation of active oxygen over Ag-modified nanoflower-like α-MnO2 for soot oxidation: experimental and DFT studies[J]. Industrial & Engineering Chemistry Research, 59(22): 10407-10417.
