CH₂O在BN、AlN、GaN、InN、BP和P单层上吸附行为的第一性原理研究
First-Principles Investigation of the Adsorption Behaviors of CH₂O on BN, AlN, GaN, InN, BP, and P Monolayers.
作者信息
Feng Chuang, Qin Hongbo, Yang Daoguo, Zhang Guoqi
机构信息
School of Mechanical and Electronic Engineering, Guilin University of Electronic Technology, Guilin 541004, China.
EEMCS Faculty, Delft University of Technology, 2628 Delft, The Netherlands.
出版信息
Materials (Basel). 2019 Feb 25;12(4):676. doi: 10.3390/ma12040676.
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.
甲醛（CH₂O）是一种常见的有毒气体分子，可导致人类患哮喘和皮炎。在本研究中，采用第一性原理方法研究了甲醛在氮化硼（BN）、氮化铝（AlN）、氮化镓（GaN）、氮化铟（InN）、磷化硼（BP）和磷（P）单层上的吸附行为，并确定了可用于检测甲醛的潜在材料。计算了气体吸附系统的气体吸附能、电荷转移和电子性质，以研究甲醛在这些单层材料上的气体吸附行为。观察到除BP单分子层外，这些材料在吸附甲醛后的电子特性发生了变化。对于甲醛在BN、GaN、BP和P表面的吸附，认为气体吸附行为遵循物理趋势，而甲醛化学吸附在AlN和InN单分子层上。鉴于AlN、GaN和InN单分子层具有较大的气体吸附能和较高的电荷转移，它们是利用电荷转移机制检测甲醛的潜在材料。
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