Theoretical study on the interaction between acetone and BN monolayer doped with Ni for the clinical diagnosis of diabetes mellitus

作者全名："Cao, Zhengqin; Jing, Renjun; Ma, Shouxiao; Wang, Jia; Hu, Gang; Wei, Gang; Luo, Qiming"

作者地址："[Cao, Zhengqin; Jing, Renjun; Hu, Gang; Wei, Gang; Luo, Qiming] Chongqing Univ Sci & Technol, Coll Elect Engn, Chongqing, Peoples R China; [Ma, Shouxiao] Qinghai Univ, Inst Water Resources & Elect Power, Xining, Qinghai, Peoples R China; [Wang, Jia] Chongqing Med Univ, Coll Med Informat, Chongqing, Peoples R China"

通信作者："Hu, G (通讯作者)，Chongqing Univ Sci & Technol, Coll Elect Engn, Chongqing, Peoples R China."

来源：NANOTECHNOLOGY

ESI学科分类：MATERIALS SCIENCE

WOS号：WOS:001049740800001

JCR分区：Q2

影响因子：2.9

年份：2023

卷号：34

期号：44

开始页：　

结束页：　

文献类型：Article

关键词：diabetes mellitus; acetone; Ni-doped BN monolayer; DFT; gas sensitivity

摘要："Endogenous volatile organic compounds (VOCs) in human exhaled gases can reflect human health status and be used for clinical diagnosis and health monitoring. Acetone is the sign VOC gases of diabetes mellitus. In order to find a potential material for the detection of acetone in the application of the clinical diagnosis of diabetes mellitus. The adsorption properties, including adsorption energy, adsorption distance, charge transfer, density of states, electron localization function and electrons density difference, of acetone on BN monolayer doped with Ni were comprehensively investigated based on density functional theory. The results show that there could be chemisorption between acetone and Ni-BN monolayer and Ni-BN monolayer is probably suitable gas sensitive material for the detection of acetone in the application of diabetes mellitus monitoring and clinical diagnosis."

基金机构："Science and Technology Research Program of Chongqing Municipal Education Commission [KJQN202001524, KJQN202100434]; Chongqing Natural Science Foundation [cstc2020jcyj-msxmX0267]; Intelligent medince program of Chongqing medical university [ZHYX202120]"

基金资助正文："We gratefully appreciate the supported of Science and Technology Research Program of Chongqing Municipal Education Commission (Grant No. KJQN202001524, Grant No. KJQN202100434), Chongqing Natural Science Foundation (cstc2020jcyj-msxmX0267) and the Intelligent medince program of Chongqing medical university (Grant No. ZHYX202120)."