{"title":"Adsorption capacity of a hydrogen atom on the 2D silicon carbide surface","authors":"T. T. Hanh","doi":"10.15625/0868-3166/18091","DOIUrl":null,"url":null,"abstract":"Hydrogen adsorption on two-dimensional (2D) silicon carbide (SiC) was studied using molecular dynamics and ab initio calculations. By investigating a converged density functional theory (DFT) calculation, the stable adsorption sites of a hydrogen atom on the 2D SiC were found at the top sites (TSi and TC, of which the most stable adsorption site is TSi). The adsorption of a hydrogen atom on 2D silicon carbide led to local structural changes in silicon carbide.","PeriodicalId":10571,"journal":{"name":"Communications in Physics","volume":"71 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2023-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Communications in Physics","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.15625/0868-3166/18091","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
Abstract
Hydrogen adsorption on two-dimensional (2D) silicon carbide (SiC) was studied using molecular dynamics and ab initio calculations. By investigating a converged density functional theory (DFT) calculation, the stable adsorption sites of a hydrogen atom on the 2D SiC were found at the top sites (TSi and TC, of which the most stable adsorption site is TSi). The adsorption of a hydrogen atom on 2D silicon carbide led to local structural changes in silicon carbide.
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