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A rational catalyst design of CO oxidation using the bonding contribution equation

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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.

Graphical abstract: A rational catalyst design of CO oxidation using the bonding contribution equation

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Publication details

The article was received on 14 Apr 2017, accepted on 24 May 2017 and first published on 24 May 2017


Article type: Communication
DOI: 10.1039/C7CC02900D
Citation: Chem. Commun., 2017, Advance Article
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    A rational catalyst design of CO oxidation using the bonding contribution equation

    Z. Wang and P. Hu, Chem. Commun., 2017, Advance Article , DOI: 10.1039/C7CC02900D

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