Some Attempts in the Rational Design of Heterogeneous Catalysts Using Density Functional Theory Calculations

Ziyun Wang, P. Hu

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

Heterogeneous catalysis is of great importance both industrially and academically. Rational design of heterogeneous catalysts is highly desirable, and the computational screening and design method is one of the most promising approaches for rational design of heterogeneous catalysts. Herein, we review some attempts towards the rational catalyst design using density functional theory from our group. Some general relationships and theories on the activity and selectivity are covered, such as the Brønsted–Evans–Polanyi relation, volcano curves/surfaces, chemical potentials, optimal adsorption energy window and energy descriptor of selectivity. Furthermore, the relations of these relationships and theories to the rational design are discussed, and some examples of computational screening and design method are given.
Original languageEnglish
Pages (from-to)633-643
JournalTopics in Catalysis
Volume58
Issue number10
Early online date02 Jun 2015
DOIs
Publication statusPublished - Aug 2015

Keywords

  • Rational catalyst design
  • Heterogeneous catalysis
  • BEP
  • Activity
  • Selectivity
  • DFT

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