Yue Xu

Former Graduate Student, East China University of Science and Technology

My research goal is to understand the detailed trends of heterogeneous catalytic reaction, thus to develop a universal method for the in silico search of novel catalysts. My current project is on methanation reaction, synthetic natural gas reaction, and steam/dry reforming processes. By combing a microkinetic model with scaling relations we can construct a descriptor-based volcano rate plot to evaluate the activity and selectivity of a catalyst. The adsorbate-adsorbate interaction model developed and implemented to the microkinetic model can further increase the confidence of our evaluation. I have also used a model to screen a large number of transition metal alloys with respect to activity, selectivity, stability and cost for steam/dry reforming of methane.