First-Principles Investigation of the Adsorption Behaviors of CH₂O on BN, AlN, GaN, InN, BP, and P Monolayers.

ABSTRACT: CH₂O is a common toxic gas molecule that can cause asthma and dermatitis in humans. In this study the adsorption behaviors of the CH₂O 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 CH₂O 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 CH₂O on these single-layer materials. The electronic characteristics of these materials, except for the BP monolayer, were observed to change after CH₂O adsorption. For CH₂O on the BN, GaN, BP, and P surfaces, th

SUBMITTER: Feng C 

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

REPOSITORIES: biostudies-literature