Theoretical Study of Adsorption Behavior of Dimethylamine and Ammonia on Al- and Ga-Doped BN Monolayer Surfaces Based on DFT

[Image: see text] Endogenous volatile organic compounds (VOCs) can reflect human health status and be used for clinical diagnosis and health monitoring. Dimethylamine and ammonia are the signature VOC gases of nephropathy. In order to find a potential gas sensitivity material for the detection of bo...

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Autores principales: Cao, Zhengqin, Zhou, Changli, Wang, Jia, Wei, Gang, Li, Ting, Zhuang, Kai
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9607678/
https://www.ncbi.nlm.nih.gov/pubmed/36312343
http://dx.doi.org/10.1021/acsomega.2c04963
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author Cao, Zhengqin
Zhou, Changli
Wang, Jia
Wei, Gang
Li, Ting
Zhuang, Kai
author_facet Cao, Zhengqin
Zhou, Changli
Wang, Jia
Wei, Gang
Li, Ting
Zhuang, Kai
author_sort Cao, Zhengqin
collection PubMed
description [Image: see text] Endogenous volatile organic compounds (VOCs) can reflect human health status and be used for clinical diagnosis and health monitoring. Dimethylamine and ammonia are the signature VOC gases of nephropathy. In order to find a potential gas sensitivity material for the detection of both signature VOC gases of nephropathy, this paper investigated the adsorption properties of dimethylamine and ammonia on Al- and Ga-doped BN monolayers based on density functional theory. Through analyzing the adsorption energy, adsorption distance, charge transfer, density of states, and HOMO/LUMO, the results indicated that the adsorption effect of Al- and Ga-doped BN monolayers to dimethylamine and ammonia is probably good, and these nanomaterials have the potential to be applied for nephropathy monitoring and clinical diagnosis.
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spelling pubmed-96076782022-10-28 Theoretical Study of Adsorption Behavior of Dimethylamine and Ammonia on Al- and Ga-Doped BN Monolayer Surfaces Based on DFT Cao, Zhengqin Zhou, Changli Wang, Jia Wei, Gang Li, Ting Zhuang, Kai ACS Omega [Image: see text] Endogenous volatile organic compounds (VOCs) can reflect human health status and be used for clinical diagnosis and health monitoring. Dimethylamine and ammonia are the signature VOC gases of nephropathy. In order to find a potential gas sensitivity material for the detection of both signature VOC gases of nephropathy, this paper investigated the adsorption properties of dimethylamine and ammonia on Al- and Ga-doped BN monolayers based on density functional theory. Through analyzing the adsorption energy, adsorption distance, charge transfer, density of states, and HOMO/LUMO, the results indicated that the adsorption effect of Al- and Ga-doped BN monolayers to dimethylamine and ammonia is probably good, and these nanomaterials have the potential to be applied for nephropathy monitoring and clinical diagnosis. American Chemical Society 2022-10-14 /pmc/articles/PMC9607678/ /pubmed/36312343 http://dx.doi.org/10.1021/acsomega.2c04963 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Cao, Zhengqin
Zhou, Changli
Wang, Jia
Wei, Gang
Li, Ting
Zhuang, Kai
Theoretical Study of Adsorption Behavior of Dimethylamine and Ammonia on Al- and Ga-Doped BN Monolayer Surfaces Based on DFT
title Theoretical Study of Adsorption Behavior of Dimethylamine and Ammonia on Al- and Ga-Doped BN Monolayer Surfaces Based on DFT
title_full Theoretical Study of Adsorption Behavior of Dimethylamine and Ammonia on Al- and Ga-Doped BN Monolayer Surfaces Based on DFT
title_fullStr Theoretical Study of Adsorption Behavior of Dimethylamine and Ammonia on Al- and Ga-Doped BN Monolayer Surfaces Based on DFT
title_full_unstemmed Theoretical Study of Adsorption Behavior of Dimethylamine and Ammonia on Al- and Ga-Doped BN Monolayer Surfaces Based on DFT
title_short Theoretical Study of Adsorption Behavior of Dimethylamine and Ammonia on Al- and Ga-Doped BN Monolayer Surfaces Based on DFT
title_sort theoretical study of adsorption behavior of dimethylamine and ammonia on al- and ga-doped bn monolayer surfaces based on dft
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9607678/
https://www.ncbi.nlm.nih.gov/pubmed/36312343
http://dx.doi.org/10.1021/acsomega.2c04963
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