Yongkang Zhang, Yuting Fu, Kaibin Su, Yuhang Wang, Fengping Wang
{"title":"First-principles investigation of an efficient non-noble single-atom catalyst Fe1/Ti2CO2 for formaldehyde oxidation","authors":"Yongkang Zhang, Yuting Fu, Kaibin Su, Yuhang Wang, Fengping Wang","doi":"10.1039/d4cy00809j","DOIUrl":null,"url":null,"abstract":"Indoor formaldehyde (HCHO) removal holds paramount significance for human health, particularly in mild conditions. Here, we introduce a new non-noble single-atom catalyst, Fe<small><sub>1</sub></small>/Ti<small><sub>2</sub></small>CO<small><sub>2</sub></small>, designed for formaldehyde oxidation. The oxidation mechanism of HCHO on Fe<small><sub>1</sub></small>/Ti<small><sub>2</sub></small>CO<small><sub>2</sub></small> was studied by density functional theory. The HCHO oxidation mechanisms of the Langmuir–Hinshelwood (LH) mechanism and the Eley–Rideal (ER) mechanism were explored. The activation energies of all possible intermediates and their elementary steps in the reaction were given. Through thermodynamic and kinetic analysis, reaction rates at different temperatures ranging from 300 K to 600 K were obtained. In the temperature range studied, the reaction of formaldehyde oxidation can occur spontaneously and irreversibly. The minimum activation energy is only 0.73 eV, and the dissociation of CO<small><sub>2</sub></small> and H<small><sub>2</sub></small>O is endothermic, with an energy of 1.30 eV. This indicates promising practical applications for the catalyst. Our work can assist in designing new catalysts for formaldehyde oxidation under mild conditions.","PeriodicalId":66,"journal":{"name":"Catalysis Science & Technology","volume":null,"pages":null},"PeriodicalIF":4.4000,"publicationDate":"2024-08-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Catalysis Science & Technology","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1039/d4cy00809j","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
Indoor formaldehyde (HCHO) removal holds paramount significance for human health, particularly in mild conditions. Here, we introduce a new non-noble single-atom catalyst, Fe1/Ti2CO2, designed for formaldehyde oxidation. The oxidation mechanism of HCHO on Fe1/Ti2CO2 was studied by density functional theory. The HCHO oxidation mechanisms of the Langmuir–Hinshelwood (LH) mechanism and the Eley–Rideal (ER) mechanism were explored. The activation energies of all possible intermediates and their elementary steps in the reaction were given. Through thermodynamic and kinetic analysis, reaction rates at different temperatures ranging from 300 K to 600 K were obtained. In the temperature range studied, the reaction of formaldehyde oxidation can occur spontaneously and irreversibly. The minimum activation energy is only 0.73 eV, and the dissociation of CO2 and H2O is endothermic, with an energy of 1.30 eV. This indicates promising practical applications for the catalyst. Our work can assist in designing new catalysts for formaldehyde oxidation under mild conditions.
期刊介绍:
A multidisciplinary journal focusing on cutting edge research across all fundamental science and technological aspects of catalysis.
Editor-in-chief: Bert Weckhuysen
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