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: