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

作者：Zhengqin Cao, Changli Zhou, Jia Wang, Gang Wei, Ting Li, Kai Zhuang · 发表于：ACS Omega · 年份：2022 · DOI：10.1021/acsomega.2c04963 · 被引用次数：12 · 研究领域：Advanced Chemical Sensor Technologies、Gas Sensing Nanomaterials and Sensors、Sulfur Compounds in Biology

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.