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.


In silico search for novel methane steam reforming catalysts. Yue Xu, Adam C Lausche, Shengguang Wang, Tuhin S Khan, Frank Abild-Pedersen, Felix Studt, Jens K Nørskov, Thomas Bligaard . New Journal of Physics , 15 , 125021- . 2013. On the effect of coverage-dependent adsorbate-adsorbate interactions for CO methanation on transition metal surfaces. Adam C. Lausche, Andrew J. Medford, Tuhin S. Khan, Yue Xu, Thomas Bligaard, Frank Abild-Pedersen, Jens K. Nørskov, Felix Studt . Journal of Catalysis , 307 , 275- 282 . 2013.