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

Abstract

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.

Keywords: DFT; Ni-doped BN monolayer; acetone; diabetes mellitus; gas sensitivity.