First-Principles Investigation of the Adsorption Behaviors of CH?O on BN, AlN, GaN, InN, BP, and P Monolayers.

ABSTRACT: CH?O is a common toxic gas molecule that can cause asthma and dermatitis in humans. In this study the adsorption behaviors of the CH?O adsorbed on the boron nitride (BN), aluminum nitride (AlN), gallium nitride (GaN), indium nitride (InN), boron phosphide (BP), and phosphorus (P) monolayers were investigated using the first-principles method, and potential materials that could be used for detecting CH?O were identified. The gas adsorption energies, charge transfers and electronic properties of the gas adsorption systems have been calculated to study the gas adsorption behaviors of CH?O on these single-layer materials. The electronic characteristics of these materials, except for the BP monolayer, were observed to change after CH?O adsorption. For CH?O on the BN, GaN, BP, and P surfaces, the gas adsorption behaviors were considered to follow a physical trend, whereas CH?O was chemically adsorbed on the AlN and InN monolayers. Given their large gas adsorption energies and high charge transfers, the AlN, GaN, and InN monolayers are potential materials for CH?O detection using the charge transfer mechanism.

SUBMITTER: Feng C 

PROVIDER: S-EPMC6416566 | biostudies-literature | 2019 Feb

REPOSITORIES: biostudies-literature