A rational catalyst design of CO oxidation usingthe bonding contribution equation

Ziyun Wang, P. Hu*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)
163 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
Pages (from-to)8106
Number of pages4
JournalChemical Communications
Volume53
Early online date24 May 2017
DOIs
Publication statusEarly online date - 24 May 2017

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