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

Research output: Contribution to journalArticle


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 languageEnglish
Pages (from-to)3214-3217
Number of pages4
JournalChemical Communications
Issue number21
Publication statusPublished - 14 Mar 2020


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