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

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.

Density Functional Theory Studies of MXene-Based Nanosensors for Detecting Volatile Organic Compounds in Meat Spoilage Assessment

“…In the case of platinum-substituted TiO 2 , the adsorption energy of MA was −2.53 eV, which is much stronger than that on Nb 2 C­(OH) 2 (−1.08 eV). DMA adsorption with Al/BN and Ga/BN monolayers was −2.11 and −1.97 eV, respectively, which is stronger than that on DMA/V 2 CO 2 and Nb 2 C­(OH) 2 , −1.07 and −1.15 eV, respectively. For TMA/borophene nanotube, the reported adsorption energy of −0.78 eV is weaker than that of TMA adsorbed on V 2 CO 2 , V 2 CF 2 , Nb 2 CO 2 , and Nb 2 C­(OH) 2 .…”