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CHAPTER 1

Computational Catalyst Screening

Computational screening of heterogeneous catalysts based on reactivity descriptors is a very powerful method for rapid identification of promising novel catalyst candidates. This chapter outlines the overall procedure based on literature examples and provides step-by-step instructions with solved numerical problems for NH3 synthesis and CO oxidation on transition metal surfaces. The theoretical foundation of the screening approach, including the d-band model, linear scaling relations, Sabatier analysis, basic microkinetic modeling and the analysis of such models, is explained at the level necessary for a novice to perform an independent screening study for other transition metal catalyzed reactions. More experienced readers may find the references for suggested additional literature and resources useful.

Print publication date: 02 Dec 2013
Copyright year: 2014
Print ISBN: 978-1-84973-451-6
PDF eISBN: 978-1-84973-490-5
Citation:
From the book series:
Catalysis Series