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

作者全名："Cao, Zhengqin; Zhou, Changli; Wang, Jia; Wei, Gang; Li, Ting; Zhuang, Kai"

作者地址："[Cao, Zhengqin; Zhou, Changli; Wei, Gang; Zhuang, Kai] Chongqing Univ Sci & Technol, Coll Elect Engn, Chongqing 401331, Peoples R China; [Wang, Jia] Chongqing Med Univ, Coll Med informat, Chongqing 400016, Peoples R China; [Li, Ting] Tradit Chinese Med Hosp Jiulongpo Dist Chongqing, Chongqing 400050, Peoples R China"

通信作者："Wang, J (通讯作者)，Chongqing Med Univ, Coll Med informat, Chongqing 400016, Peoples R China."

来源：ACS OMEGA

ESI学科分类：CHEMISTRY

WOS号：WOS:000874099400001

JCR分区：Q2

影响因子：4.1

年份：2022

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期号：　

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文献类型：Article; Early Access

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摘要："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."

基金机构：Science and Technology Research Program of Chongqing Municipal Education Commission; Chongqing Nat-ural Science Foundation; Intelligent Medince Program of Chongqing Medical University; [KJQN202001524]; [KJQN-K202100434]; [KJQN-201901543]; [cstc2020jcyj-msxmX0267]; [ZHYX202120]

基金资助正文："ACKNOWLEDGMENTS This work was supported in part by the Science and Technology Research Program of Chongqing Municipal Education Commission (Grant No. KJQN202001524, KJQN-K202100434, KJQN-201901543) , the Chongqing Nat-ural Science Foundation (Grant No. cstc2020jcyj-msxmX0267) , and the Intelligent Medince Program of Chongqing Medical University (Grant No. ZHYX202120) ."