Constructing Bridges between Computational Tools in Heterogeneous and Homogeneous Catalysis

Laura Falivene, Sergey M. Kozlov*, Luigi Cavallo

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

62 Scopus citations


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
Issue number6
StatePublished - Jun 1 2018


  • activation strain model
  • catalysis
  • catalyst engineering
  • computational chemistry
  • energetic span model
  • energy decomposition analysis
  • rational design
  • volcano relationships

ASJC Scopus subject areas

  • General Chemistry
  • Catalysis


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