College of Electrical Engineering, Chongqing University of Science and Technology, Chongqing, People's Republic of China.
Institute of Water Resources and Electric Power, Qinghai University, Xining City, Qinghai Province, People's Republic of China.
Nanotechnology. 2023 Aug 17;34(44). doi: 10.1088/1361-6528/acea29.
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.
内源性挥发性有机化合物（VOCs）在人体呼出的气体中可以反映人体的健康状况，并可用于临床诊断和健康监测。丙酮是糖尿病的特征性挥发性有机化合物气体。为了找到一种用于检测糖尿病临床诊断中丙酮的潜在材料。本研究采用密度泛函理论，对 Ni 掺杂 BN 单层上丙酮的吸附特性（包括吸附能、吸附距离、电荷转移、态密度、电子局域函数和电子密度差）进行了综合研究。结果表明，丙酮与 Ni-BN 单层之间可能发生化学吸附，Ni-BN 单层可能是用于检测糖尿病监测和临床诊断中丙酮的合适的气体敏感材料。
