DOI: 10.1021/acs.jpclett.6c02875 ISSN: 1948-7185

Simple Descriptors for Predicting Fischer–Tropsch Selectivity and Activity Trends

Benjamin Grimm, Oliver Christensen, Luis A. Cipriano, Jens K. Nørskov
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Abstract

In this work, we present a simple microkinetic model for predicting product selectivity (C1 vs C2+) trends in the Fischer–Tropsch reaction. The model is based on only three key activation barriers (carbon formation, carbon hydrogenation, and C–C coupling) and shows good agreement with experimental observations and previous theoretical trends for Ni, Co, and Ru using either CO or CO2 as the carbon source. This approach can potentially be useful for a rapid assessment of new catalysts for the Fischer–Tropsch reaction.

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