Xu, Yue3; Lausche, Adam C3; Wang, Shengguang4; Khan, Tuhin Suvra1; Abild-Pedersen, Frank3; Studt, Felix3; Nørskov, Jens K3; Bligaard, Thomas3
1 Center for Atomic-scale Materials Design, Center, Technical University of Denmark2 Department of Physics, Technical University of Denmark3 SLAC National Accelerator Laboratory4 University of Delaware
This paper demonstrates a method for screening transition metal and metal alloy catalysts based on their predicted rates and stabilities for a given catalytic reaction. This method involves combining reaction and activation energies (available to the public via a web-based application ‘CatApp’) with a microkinetic modeling technique to predict the rates and selectivities of a prospective material. This paper illustrates this screening technique using the steam reforming of methane to carbon monoxide and hydrogen as a test reaction. While catalysts are already commercially available for this process, the method demonstrated in this paper is very general and could be applied to a wide range of catalytic reactions. Following the steps outlined herein, such an analysis could potentially enable researchers to understand reaction mechanisms on a fundamental level and, on this basis, develop leads for new metal alloy catalysts.