Journal article
In silico search for novel methane steam reforming catalysts
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.
Language: | English |
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Publisher: | IOP Publishing |
Year: | 2013 |
Pages: | 125021 |
ISSN: | 13672630 |
Types: | Journal article |
DOI: | 10.1088/1367-2630/15/12/125021 |