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Achieving Rational Design of Alloy Catalysts Using a Descriptor Based on a Quantitative Structure-energy Equation

Abstract

An approach to rationally design optimal alloy catalysts is established using nitric oxide (NO) oxidation as an example. We introduce a quantitative structure-energy equation to predict the chemisorption energies of adsorbates on alloy catalysts. The structure-energy descriptor is used to rationally design Pt-based and Ni-based alloy catalysts for NO oxidation. Full first principles calculations with kinetic simulations demonstrate that these designed catalysts possess much better catalytic performances than the traditional catalysts.

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Article information


Submitted
27 Nov 2019
Accepted
12 Feb 2020
First published
12 Feb 2020

Chem. Commun., 2020, Accepted Manuscript
Article type
Communication

Achieving Rational Design of Alloy Catalysts Using a Descriptor Based on a Quantitative Structure-energy Equation

Y. Ding, Y. Xu, Y. Mao, Z. Wang and P. Hu, Chem. Commun., 2020, Accepted Manuscript , DOI: 10.1039/C9CC09251J

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