{"title":"扶手碳纳米管(5.5)和BNNT(5.5)吸附草甘膦的比较研究:一项DFT研究","authors":"Safia Bouhara, D. Hammoutène","doi":"10.22036/PCR.2021.257894.1856","DOIUrl":null,"url":null,"abstract":"Detecting glyphosate is of great importance as it has been classified as a probable carcinogen. In literature, many nanotubes have been used to detect Glyp among them CNT. However, we did not found any study that used BNNT to detect it. So, in this work, we focus on performing a comparative study of the Glyp adsorption on CNT (5.5) and BNNT (5.5) using B3LYP, M06-2X, and B97X-D/6-31G(d) by first-principles calculations in the framework of Density Functional Theory. From our results, we conclude that the adsorption energies of BNNT (5.5)/Glyp are slightly higher than those calculated by CNT (5.5)/ Glyp and are in very close agreement with the NCI analyses. The thermodynamics parameters also showed that the two nanotubes could detect glyphosate with a physisorption process that was exothermic and thermodynamically favourable. Besides that, TDOS and QTAIM analyses revealed the non-covalent interaction between glyphosate and the two nanotubes.","PeriodicalId":20084,"journal":{"name":"Physical Chemistry Research","volume":null,"pages":null},"PeriodicalIF":1.4000,"publicationDate":"2021-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Comparative Study of Glyphosate Adsorption on Armchair CNT(5.5) and BNNT(5.5): A DFT Study\",\"authors\":\"Safia Bouhara, D. Hammoutène\",\"doi\":\"10.22036/PCR.2021.257894.1856\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Detecting glyphosate is of great importance as it has been classified as a probable carcinogen. In literature, many nanotubes have been used to detect Glyp among them CNT. However, we did not found any study that used BNNT to detect it. So, in this work, we focus on performing a comparative study of the Glyp adsorption on CNT (5.5) and BNNT (5.5) using B3LYP, M06-2X, and B97X-D/6-31G(d) by first-principles calculations in the framework of Density Functional Theory. From our results, we conclude that the adsorption energies of BNNT (5.5)/Glyp are slightly higher than those calculated by CNT (5.5)/ Glyp and are in very close agreement with the NCI analyses. The thermodynamics parameters also showed that the two nanotubes could detect glyphosate with a physisorption process that was exothermic and thermodynamically favourable. Besides that, TDOS and QTAIM analyses revealed the non-covalent interaction between glyphosate and the two nanotubes.\",\"PeriodicalId\":20084,\"journal\":{\"name\":\"Physical Chemistry Research\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.4000,\"publicationDate\":\"2021-09-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Physical Chemistry Research\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.22036/PCR.2021.257894.1856\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physical Chemistry Research","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.22036/PCR.2021.257894.1856","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Comparative Study of Glyphosate Adsorption on Armchair CNT(5.5) and BNNT(5.5): A DFT Study
Detecting glyphosate is of great importance as it has been classified as a probable carcinogen. In literature, many nanotubes have been used to detect Glyp among them CNT. However, we did not found any study that used BNNT to detect it. So, in this work, we focus on performing a comparative study of the Glyp adsorption on CNT (5.5) and BNNT (5.5) using B3LYP, M06-2X, and B97X-D/6-31G(d) by first-principles calculations in the framework of Density Functional Theory. From our results, we conclude that the adsorption energies of BNNT (5.5)/Glyp are slightly higher than those calculated by CNT (5.5)/ Glyp and are in very close agreement with the NCI analyses. The thermodynamics parameters also showed that the two nanotubes could detect glyphosate with a physisorption process that was exothermic and thermodynamically favourable. Besides that, TDOS and QTAIM analyses revealed the non-covalent interaction between glyphosate and the two nanotubes.
期刊介绍:
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