{"title":"氢分子与 B-Au 和 N-Au 共掺石墨烯纳米带相互作用的对比分析：DFT 见解","authors":"Mehak Singla","doi":"10.47392/irjaeh.2024.0201","DOIUrl":null,"url":null,"abstract":"In the present study, B and N atoms are co-doped with Au atom in graphene nanoribbons and has been analysed for hydrogen molecule interaction with the aid of Density Functional Theory. A comparative analysis is carried out between N-AuG and B-AuG substrate towards H2 molecule. The structural as well as electronic properties of the optimized structures have been studied. Different theoretical parameters which include adsorption energy, charge redistribution, and bandgap analysis have been computed to determine the effectiveness of substrate.","PeriodicalId":517766,"journal":{"name":"International Research Journal on Advanced Engineering Hub (IRJAEH)","volume":"2 12","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2024-05-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Comparative Analysis of Hydrogen Molecule Interaction with B-Au and N-Au Co-Doped Graphene Nanoribbons: DFT Insights\",\"authors\":\"Mehak Singla\",\"doi\":\"10.47392/irjaeh.2024.0201\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"In the present study, B and N atoms are co-doped with Au atom in graphene nanoribbons and has been analysed for hydrogen molecule interaction with the aid of Density Functional Theory. A comparative analysis is carried out between N-AuG and B-AuG substrate towards H2 molecule. The structural as well as electronic properties of the optimized structures have been studied. Different theoretical parameters which include adsorption energy, charge redistribution, and bandgap analysis have been computed to determine the effectiveness of substrate.\",\"PeriodicalId\":517766,\"journal\":{\"name\":\"International Research Journal on Advanced Engineering Hub (IRJAEH)\",\"volume\":\"2 12\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2024-05-24\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"International Research Journal on Advanced Engineering Hub (IRJAEH)\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.47392/irjaeh.2024.0201\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Research Journal on Advanced Engineering Hub (IRJAEH)","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.47392/irjaeh.2024.0201","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
摘要
在本研究中，B 原子和 N 原子与金原子共同掺杂在石墨烯纳米带中，并借助密度泛函理论分析了氢分子的相互作用。对 N-AuG 和 B-AuG 基底与氢分子的相互作用进行了比较分析。对优化结构的结构和电子特性进行了研究。计算了不同的理论参数，包括吸附能、电荷再分布和带隙分析，以确定衬底的有效性。
Comparative Analysis of Hydrogen Molecule Interaction with B-Au and N-Au Co-Doped Graphene Nanoribbons: DFT Insights
In the present study, B and N atoms are co-doped with Au atom in graphene nanoribbons and has been analysed for hydrogen molecule interaction with the aid of Density Functional Theory. A comparative analysis is carried out between N-AuG and B-AuG substrate towards H2 molecule. The structural as well as electronic properties of the optimized structures have been studied. Different theoretical parameters which include adsorption energy, charge redistribution, and bandgap analysis have been computed to determine the effectiveness of substrate.
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