Xunhua Zhao,
Professor at School of Physics, Southeast University
Office: N309, Tianjiabing Building, Jiulonghu Campus of Southeast University, Nanjing, China.
Email：xhzhao@seu.edu.cn
Google scholar: https://scholar.google.com/citations?user=kZDmifMAAAAJ&hl=en
Research Areas：
Muti-scale simulations of materials, first-principles molecular dynamics, electrochemical interface simulations, machine learning methods for materials modeling.
My major focus is simulating the interface of solids. I am particularly interested in developing and applying new tools to better understand the dynamics of electrochemical interfaces under realistic conditions, including temperature、electric/magnetic field、solvation、ions etc, as well as the applications based on the understanding. I have more than 30 publications on well-known journals, including J. Am. Chem. Soc.(4), Angew. Chem. Int., Nat. Energy, Nat. Commun., Chem. Rev., J. Catal., J. Phys. Chem. Lett. Small. My current H-index is 22 (Google Scholar, Jan. 2024).
Working Experience：
2023.06 to present, Southeast University (Professor, PI)
2022.06-2023.05, Macau University of Science and Technology (Assistant Professor, PI)
2018.08-2022.05, University of Texas at Austin (Postdoctoral Researcher)
2016.05-2018.07, Princeton University (Postdoctoral Researcher)
2016.01-2016.04, Fritz-Haber Institute of Max-Planck Society (Short-term Postdoc)
2007.08-2008.07, BASF-BYC Company Limited, internship
Education：
2011.11-2016.01 Doctor degree of natural science, Fritz-Haber Institute of Max-Planck Society and Technical University of Berlin
2008.09-2011.06 Master degree of physical chemistry, Graduate University of Chinese Academy of Sciences
2003.09-2007.06 Bachelor degree of chemical engineering, Zhejiang University
Projects:
National high-level talent project (2022)
For potential students/postdocs who are interested in simulating solid interfaces, please send me an email. Thanks!
Selected Publications：
1. Zhai Y., Jin C., Xia Q., Han W., Wu J., Zhao X.*, Zhang X.*, “Atomically Confined Ru Sites in Octahedral Co3O4 for High‐Efficiency Hydrazine Oxidation”, Adv. Fun. Mater., 2311063, 2023. (*Corr. Author)
2. §Bai X., §Zhao X., Zhang Y., Ling C., Zhou Y., Wang J., Liu Y., ”Dynamic Stability of Copper Single-Atom Catalysts under Working Conditions”, J. Am. Chem. Soc., 144, 37, 17140-17148, 2022. (§Equal Contribution).
3. §Li X., §Zhao X., Hatton T. A., Liu Y., Liu Y., ” Redox-Tunable Lewis Bases for Electrochemical Carbon Dioxide Capture”, Nat. Energy, 7，1065-1075, 2022. (§Equal Contribution).
4. Zhao X., Levell Z. H., Yu S., Liu Y. ”Atomistic Understanding of Two-dimensional Electrocatalysts from First Principles”, Chem. Rev., 122, 12, 10675, 2022. (Invited Review)
5. §Zhang X., §Zhao X., Zhu P., Wu Z.-Y., Liu Y., Wang H., ”Cations regulated electrochemical production of H2O2 from oxygen in acid at high current density”, Nat. Commun., 12, 4225, 2021. (§Equal Contribution).
6. Wang, N., Zhao, X., Zhang, R., Yu, S., Levell, Z.H., Wang, C., Ma, S., Zou, P., Han, L., Qin, J. and Ma, L., 2022. Highly Selective Oxygen Reduction to Hydrogen Peroxide on a Carbon-Supported Single-Atom Pd Electrocatalyst. ACS Catal., 12, 7, 4156, 2022.
7. Zhao X. and Liu Y. Origin of Selective Production of Hydrogen Peroxide by Electrochemical Oxygen Reduction, J. Am. Chem. Soc., 143(25), 9423, 2021.
8. §Xia Y., §Zhao X., Xia C., Wu Z., Zhu P., Kim J., Bai X., Gao G., Hu Y., Zhong J., *Liu Y., Wang H. “Highly Active and Selective Oxygen Reduction to H2O2 on Boron-Doped Carbon for High Production Rates”, Nat. Commun., 12, 4225, 2021. (§Equal Contribution)
9. Zhao X. and Liu Y. Unveiling the Active Structure of Single Nickel Atom Catalysis: Critical Roles of Charge Capacity and Hydrogen Bonding, J. Am. Chem. Soc., 142 (12), 5773, 2020. (Interviewed by Chemistry world, appeared on Google News)
10. §Shi J., §Zhao X. and Liu Y. Eliminating Trap-States and Functionalizing Vacancies in Two-Dimensional Semiconductors by Electrochemistry, Small, 15, 1901899, 2019. (§Equal Contribution)
11. Zhao X. and Selloni A. Structure and stability of NaTaO3(001) and KTaO3(001) surfaces Phys. Rev. Materials, 3, 015801, 2019.
12. Zhao X., Selu˛k S., and Selloni A. Formation and stability of reduced TiOx layers on anatase TiO2(101): identification of a novel Ti2O3 phase. Phys. Rev. Materials 2, 015801, 2018.
13. Selc˛uk S., Zhao X., Selloni A. Structural evolution of titanium dioxide during reduction in high-pressure hydrogen atmosphere. Nat. Mater., 17 (10), 2018.
14. Zhao X., Shao X., Fujimori Y., Bhattacharya S., Ghiringhelli L. M., Freund H.-J., Sterrer M., Niklas N. and Levchenko S. V. Formation of water chains on CaO (001): What drives the 1D growth? J. Phys. Chem. Lett., 6 (7), 1204, 2015.
15 §Kirsch H., §Zhao X., Ren Z., Levchenko S. V., Wolf M., and Campen R. K. Controlling CH2 dissociation on Ru(0001) through surface site blocking by adsorbed hydrogen. J. Catal., 320, 89, 2014. (§Equal Contribution)