Xinyan Liu

Graduate Student

The main interest of my research is using density functional theory (DFT) and kinetic model to shed light on the understanding of Fischer-Tropsch process. We can achieve a better understanding of catalytic activity and selectivity by including adsorbate-adsorbate interaction on the surfaces. The ultimate goal is to provide a precise and robust prediction of catalytic performances to assist computational design of catalysts.

Theory PIs: 


Direct Water Decomposition on Transition Metal Surfaces: Structural Dependence and Catalytic Screening. C. Tsai, K. Lee, J. S. Yo, X. Liu, H. Aljama, L. D. Chen, C. F. Dickens, T. S. Geisler, C. J. Guido, T. M. Joseph, C. S. Kirk, A. A. Latimer, B. Loong, R. J. McCarty, J. H. Montoya, L. Power, A. R. Singh, J. J. Willis, M. M. Winterkorn, M. Yuan, Z. Zhao, J. Wilcox, J. K. Nørskov . Catalysis Letter , 146 , 718- . 2016. Intrinsic Selectivity and Structure Sensitivity of Rhodium Catalysts for C2+ Oxygenate Production. Nuoya Yang, Andrew J. Medford, Xinyan Liu, Felix Studt, Thomas Bligaard, Stacey F. Bent, Jens K. Nørskov . Journal of the American Chemical Society , 138 , 3705- 3714 . 2016.