{"title":"A mechanistic study of CO oxidation on PdO(1 0 1) surface","authors":"Chengcheng Ao , Chunlan Qin , Lidong Zhang , Shanshan Ruan","doi":"10.1016/j.comptc.2024.115037","DOIUrl":null,"url":null,"abstract":"<div><div>Palladium oxide (PdO) possesses excellent adsorption activity and catalytic properties for CO oxidation reactions. In this study, density functional theory (DFT) was used to investigate CO oxidation reactions on PdO(1<!--> <!-->0<!--> <!-->1) surface via Eley-Rideal (E-R), Langmuir-Hinshelwood (L-H), and Mars-van Krevelen (MVK) mechanisms. Transition state theory was used to calculate the rate constants for elementary reactions. The oxidation of CO by lattice oxygen through the MVK mechanism is favored due to its lower rate-determining energy barrier compared to the E-R and L-H mechanisms. Furthermore, the secondary oxidation reaction of CO with an adsorbed oxygen atom was studied, revealing that the presence of adsorbed oxygen on the catalyst surface significantly enhances the oxidation of CO. These findings provide an in-depth insight into CO oxidation reactions on PdO and facilitate the development of CO catalytic oxidation models.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1244 ","pages":"Article 115037"},"PeriodicalIF":3.0000,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational and Theoretical Chemistry","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2210271X24005760","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2024/12/10 0:00:00","PubModel":"Epub","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
Palladium oxide (PdO) possesses excellent adsorption activity and catalytic properties for CO oxidation reactions. In this study, density functional theory (DFT) was used to investigate CO oxidation reactions on PdO(1 0 1) surface via Eley-Rideal (E-R), Langmuir-Hinshelwood (L-H), and Mars-van Krevelen (MVK) mechanisms. Transition state theory was used to calculate the rate constants for elementary reactions. The oxidation of CO by lattice oxygen through the MVK mechanism is favored due to its lower rate-determining energy barrier compared to the E-R and L-H mechanisms. Furthermore, the secondary oxidation reaction of CO with an adsorbed oxygen atom was studied, revealing that the presence of adsorbed oxygen on the catalyst surface significantly enhances the oxidation of CO. These findings provide an in-depth insight into CO oxidation reactions on PdO and facilitate the development of CO catalytic oxidation models.
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Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.
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