·       X. Bai*, X. Zhao*, Y. Zhang, C. Ling, Y. Zhou, J. Wang, Y. Liu, ”Dynamic Stability of Copper Single-Atom Catalysts under Working Conditions”, J. Am. Chem. Soc., 144, 37, 17140, 2022. (*Equal contribution)

·       X. Li∗, X. Zhao∗, T. A. Hatton, Y. Liu, Y. Liu, ” Redox-Tunable Lewis Bases for Electrochemical Carbon Dioxide Capture”, Nat. Energy, 7, 1065, 2022. (∗Equal contribution).

·       X. Zhao, Zachary H Levell, Saerom Yu, Y. Liu ”Atomistic Understanding of Two-dimensional Electrocatalysts from First Principles”, Chem. Rev., 122, 12, 10675, 2022. (Invited Review)

·       X. Zhang∗, X. Zhao∗, P. Zhu, Z.-Y. Wu, Y. Liu, H. Wang, ”Cations regulated electrochemical production of H2O2 from oxygen in acid at high current density”, Nat. Commun., 12, 4225, 2021. (∗Equal contribution). 

·       X. Zhao and Y. Liu ”Origin of Selective Production of Hydrogen Peroxide by Electrochemical Oxygen Reduction”, J. Am. Chem. Soc., 143(25), 9423-9428, 2021. 

·       Y. Xia∗, X. Zhao∗, C. Xia, Z. Wu, P. Zhu, J. Kim, X. Bai, G. Gao, Y. Hu, J. Zhong, Y. Liu, H. Wang ”Highly Active and Selective Oxygen Reduction to H2O2 on Boron-Doped Carbon for High Production Rates”, Nat. Commun., 12, 4225, 2021. (∗Equal contribution). 

·       X. Zhao and Y. Liu ”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 and reported by Chemistry World) 

·       J. Shi∗, X. Zhao∗ and Y. Liu ”Eliminating Trap-States and Functionalizing Vacancies in Two-Dimensional Semiconductors by Electrochemistry”, Small, 15(47), 1901899, 2019. (∗Equal contribution). 

·       X. Zhao, J. Shi, Y. Ji and Y. Liu, ”The Electronic Structure Underlying Electrocatalysis of Two-Dimensional Materials”, Wiley Interdiscip. Rev. Comput. Mol. Sci., e1418, 2019. 

·       X. Zhao and A. Selloni ”Structure and stability of NaTaO3(001) and KTaO3(001) surfaces”, Phys. Rev. Mater., 3(1), 015801, 2019.

·       X. Zhao, S. Selcuk, A. Selloni ”Formation and stability of reduced TiOx layers on anatase TiO2(101): Identification of a novel Ti2O3 phase”, Phys. Rev. Mater., 2(1), 015801, 2018.

·       S. Selcuk, X. Zhao, A. Selloni ”Structural evolution of titanium dioxide during reduction in high-pressure hydrogen atmosphere”, Nat. Mater., 17(10), 923-928, 2018. 

·       X. Zhao, X. Shao, Y. Fujimori, S. Bhattacharya, L. M. Ghiringhelli, H.-J. Freund, M. Sterrer, N. Niklas and S. V. Levchenko ”Formation of water chains on CaO (001): What drives the 1D growth?”, J. Phys. Chem. Lett., 6(7), 1204-1208, 2015. 

·       H. Kirsch∗, X. Zhao∗, Z. Ren, S. V. Levchenko, M. Wolf, and R. K. Campen ”Controlling CH2 dissociation on Ru (0001) through surface site blocking by adsorbed hydrogen”, J. Catal., 320, 89-96, 2014. (∗ Equal contribution).