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Contents

Lars C. Grabow Introduction 1 A Walk through a Computational Catalyst Design Process: Methanation 3 Starting from the Electronic Structure 4 Density Functional Theory 4 The d‐Band Model 6 Identifying the Right Descriptor Set 8 Scaling Relations for Surface Intermediates 9 Scaling Relations for T...
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