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Article

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

1
School of Mechanical and Electronic Engineering, Guilin University of Electronic Technology, Guilin 541004, China
2
EEMCS Faculty, Delft University of Technology, 2628 Delft, The Netherlands
*
Author to whom correspondence should be addressed.
Materials 2019, 12(4), 676; https://doi.org/10.3390/ma12040676
Received: 29 January 2019 / Revised: 15 February 2019 / Accepted: 18 February 2019 / Published: 25 February 2019
(This article belongs to the Special Issue Fabrication of 1D and 2D Nanomaterials)
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, the gas adsorption behaviors were considered to follow a physical trend, whereas CH2O 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 CH2O detection using the charge transfer mechanism. View Full-Text
Keywords: monolayer materials; CH2O; first-principles calculation; gas sensor monolayer materials; CH2O; first-principles calculation; gas sensor
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MDPI and ACS Style

Feng, C.; Qin, H.; Yang, D.; Zhang, G. First-Principles Investigation of the Adsorption Behaviors of CH2O on BN, AlN, GaN, InN, BP, and P Monolayers. Materials 2019, 12, 676. https://doi.org/10.3390/ma12040676

AMA Style

Feng C, Qin H, Yang D, Zhang G. First-Principles Investigation of the Adsorption Behaviors of CH2O on BN, AlN, GaN, InN, BP, and P Monolayers. Materials. 2019; 12(4):676. https://doi.org/10.3390/ma12040676

Chicago/Turabian Style

Feng, Chuang, Hongbo Qin, Daoguo Yang, and Guoqi Zhang. 2019. "First-Principles Investigation of the Adsorption Behaviors of CH2O on BN, AlN, GaN, InN, BP, and P Monolayers" Materials 12, no. 4: 676. https://doi.org/10.3390/ma12040676

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