Work

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

Year: 2022

Type: article

Abstract: 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.

Source: ACS Omega

DOI: 10.1021/acsomega.2c04963

Authors: Zhengqin Cao, Changli Zhou, Jia Wang, Gang Wei, Ting Li, Kai Zhuang

Institutions: Chongqing University of Science and Technology, Chongqing Medical University, Chongqing Jiulongpo People's Hospital

Language: English

Topic: Gas Sensing Nanomaterials and Sensors

Subfield: Electrical and Electronic Engineering

Field: Engineering

Domain: Physical Sciences

SDG: Good health and well-being

Open Access status: gold

Estimated APC paid: $1,250