A rational catalyst design of CO oxidation usingthe bonding contribution equation

Ziyun Wang; P. Hu

doi:10.1039/c7cc02900d

A rational catalyst design of CO oxidation usingthe bonding contribution equation

Ziyun Wang
, P. Hu^*

^*Corresponding author for this work

School of Chemistry and Chemical Engineering

Research output: Contribution to journal › Article › peer-review

11 Citations (Scopus)

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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 language	English
Pages (from-to)	8106
Number of pages	4
Journal	Chemical Communications
Volume	53
Early online date	24 May 2017
DOIs	https://doi.org/10.1039/c7cc02900d
Publication status	Early online date - 24 May 2017

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A rational catalyst design of CO oxidation usingthe bonding contribution equation
© 2017 Royal Society of Chemistry. This work is made available online in accordance with the publisher’s policies. Please refer to any applicable terms of use of the publisher.
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A rational catalyst design of CO oxidation usingthe bonding contribution equation

Abstract

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