A rational catalyst design of CO oxidation usingthe bonding contribution equation

P. Hu, Ziyun Wang

Research output: Contribution to journalArticle

8 Citations (Scopus)
161 Downloads (Pure)

Abstract

A rational design of heterogeneous catalysts is an important yet challenging task. We show how the bonding contribution equation, a quantitative relation between the surface structure and adsorption energy, can be utilized for a rational catalyst design. Dozens of catalysts were efficiently designed, and full DFT calculations demonstrate that they possess excellent activities.
Original languageEnglish
Number of pages4
JournalChemical Communications
Early online date24 May 2017
DOIs
Publication statusEarly online date - 24 May 2017

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