In silicosearch 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
2013 New Journal of Physics  
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
more » ... thane 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 6
doi:10.1088/1367-2630/15/12/125021 fatcat:qlzchocymbb45f3o6wy4urty7m