{"title":"基团-11过渡金属修饰石墨氮化碳（gCN）的乙醇传感：来自DFT研究的见解","authors":"Nihal , Jyoti R․ , Rahul Sharma , Mamta Sharma , B.C. Choudhary , J.K. Goswamy","doi":"10.1016/j.nwnano.2025.100143","DOIUrl":null,"url":null,"abstract":"<div><div>In this study we presented the DFT based sensing of ethanol using pristine graphitic carbon nitride (gCN) and group-11 TM (Cu, Ag & Au) decorated gCN. The theoretical calculations of binding energy, Adsorption energy, band structure, density of states and current-voltage analysis depicts that Ag/gCN has commendable sensing behaviors as compared to pristine gCN. The response of pristine gCN is 36.58 % which enhances to 45.83 % with decoration of Ag on gCN surface.</div></div>","PeriodicalId":100942,"journal":{"name":"Nano Trends","volume":"11 ","pages":"Article 100143"},"PeriodicalIF":0.0000,"publicationDate":"2025-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Ethanol sensing using group-11 transition metal decorated graphitic carbon nitride (gCN): An insights from DFT study\",\"authors\":\"Nihal , Jyoti R․ , Rahul Sharma , Mamta Sharma , B.C. Choudhary , J.K. Goswamy\",\"doi\":\"10.1016/j.nwnano.2025.100143\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>In this study we presented the DFT based sensing of ethanol using pristine graphitic carbon nitride (gCN) and group-11 TM (Cu, Ag & Au) decorated gCN. The theoretical calculations of binding energy, Adsorption energy, band structure, density of states and current-voltage analysis depicts that Ag/gCN has commendable sensing behaviors as compared to pristine gCN. The response of pristine gCN is 36.58 % which enhances to 45.83 % with decoration of Ag on gCN surface.</div></div>\",\"PeriodicalId\":100942,\"journal\":{\"name\":\"Nano Trends\",\"volume\":\"11 \",\"pages\":\"Article 100143\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2025-08-21\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Nano Trends\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2666978125000728\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Nano Trends","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2666978125000728","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
在这项研究中，我们提出了基于DFT的乙醇传感使用原始石墨氮化碳（gCN）和基团-11 TM （Cu, Ag & Au）修饰的gCN。结合能、吸附能、能带结构、态密度和电流电压分析的理论计算表明，Ag/gCN与原始gCN相比具有良好的传感性能。原始gCN的响应率为36.58%，镀银后响应率提高到45.83%。
Ethanol sensing using group-11 transition metal decorated graphitic carbon nitride (gCN): An insights from DFT study
In this study we presented the DFT based sensing of ethanol using pristine graphitic carbon nitride (gCN) and group-11 TM (Cu, Ag & Au) decorated gCN. The theoretical calculations of binding energy, Adsorption energy, band structure, density of states and current-voltage analysis depicts that Ag/gCN has commendable sensing behaviors as compared to pristine gCN. The response of pristine gCN is 36.58 % which enhances to 45.83 % with decoration of Ag on gCN surface.
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