In silico search for novel methane steam reforming catalysts

Yue Xu, Adam C Lausche, Shengguang Wang, Tuhin Suvra Khan, Frank Abild-Pedersen, Felix Studt, Jens K. Nørskov, Thomas Bligaard

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Abstract

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.
Original languageEnglish
JournalNew Journal of Physics
Volume15
Issue number12
Pages (from-to)125021
ISSN1367-2630
DOIs
Publication statusPublished - 2013

Bibliographical note

© IOP Publishing Ltd and Deutsche Physikalische Gesellschaft

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