Constructing Bridges between Computational Tools in Heterogeneous and Homogeneous Catalysis

Laura Falivene, Sergey Kozlov, Luigi Cavallo

Research output: Contribution to journalArticlepeer-review

33 Scopus citations

Abstract

Better catalysts are needed to address numerous challenges faced by humanity. In this perspective, we review concepts and tools in theoretical and computational chemistry that can help to accelerate the rational design of homogeneous and heterogeneous catalysts. In particular, we focus on the following three topics: 1) identification of key intermediates and transition states in a reaction using the energetic span model, 2) disentanglement of factors influencing the relative stability of the key species using energy decomposition analysis and the activation strain model, and 3) discovery of new catalysts using volcano relationships. To facilitate wider use of these techniques across different areas, we illustrate their potentials and pitfalls when applied to the study of homogeneous and heterogeneous catalysts.
Original languageEnglish (US)
Pages (from-to)5637-5656
Number of pages20
JournalACS Catalysis
Volume8
Issue number6
DOIs
StatePublished - May 7 2018

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