Achieving rational design of alloy catalysts using a descriptor based on a quantitative structure-energy equation

Yunxuan Ding; Yarong Xu; Yu Mao; Ziyun Wang; P. Hu

doi:10.1039/c9cc09251j

Achieving rational design of alloy catalysts using a descriptor based on a quantitative structure-energy equation

Yunxuan Ding, Yarong Xu, Yu Mao, Ziyun Wang, P. Hu^*

^*Corresponding author for this work

Queen's University Belfast

Research output: Contribution to journal › Article

2 Citations (Scopus)

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.

Original language	English
Pages (from-to)	3214-3217
Number of pages	4
Journal	Chemical Communications
Volume	56
Issue number	21
DOIs	https://doi.org/10.1039/c9cc09251j
Publication status	Published - 14 Mar 2020

ASJC Scopus subject areas

Catalysis
Electronic, Optical and Magnetic Materials
Ceramics and Composites
Chemistry(all)
Surfaces, Coatings and Films
Metals and Alloys
Materials Chemistry

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Achieving rational design of alloy catalysts using a descriptor based on a quantitative structure-energy equation
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A Density Functional Theory Study on the Rational Design of Heterogeneous Catalysis
Author: Ding, Y., Jul 2020
Supervisor: Hu, P. (Supervisor)
Student thesis: Doctoral Thesis › Doctor of Philosophy

Cite this

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AU - Hu, P.

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AB - 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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Achieving rational design of alloy catalysts using a descriptor based on a quantitative structure-energy equation

Abstract

ASJC Scopus subject areas

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A Density Functional Theory Study on the Rational Design of Heterogeneous Catalysis

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