{"title":"A DFT Study of Si Doped Graphene: Adsorption of Formaldehyde and Acetaldehyde","authors":"Özge Akyavaşoğlu, M. F. Fellah","doi":"10.33435/tcandtc.691754","DOIUrl":null,"url":null,"abstract":"In this study, Si doped graphene sensor property for indoor volatile contaminants formaldehyde and acetaldehyde has been examined. The B3LYP hybrid method with 6-31G(d,p) basis set has been used for this purpose. The adsorption energy of formaldehyde and acetaldehyde have been found to be -24.5 and -33.3 kcal/mol, respectively. The characteristic C=O bond frequency has been decreased after adsorption of the molecules and the bond peaks frequencies have been decreased in both aldehydes. There was a charge transfer from adsorbent to formaldehyde oppositely from acetaldehyde to adsorbent.","PeriodicalId":36025,"journal":{"name":"Turkish Computational and Theoretical Chemistry","volume":"83 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2020-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Turkish Computational and Theoretical Chemistry","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.33435/tcandtc.691754","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"Biochemistry, Genetics and Molecular Biology","Score":null,"Total":0}
引用次数: 0
Abstract
In this study, Si doped graphene sensor property for indoor volatile contaminants formaldehyde and acetaldehyde has been examined. The B3LYP hybrid method with 6-31G(d,p) basis set has been used for this purpose. The adsorption energy of formaldehyde and acetaldehyde have been found to be -24.5 and -33.3 kcal/mol, respectively. The characteristic C=O bond frequency has been decreased after adsorption of the molecules and the bond peaks frequencies have been decreased in both aldehydes. There was a charge transfer from adsorbent to formaldehyde oppositely from acetaldehyde to adsorbent.
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