Selective gas adsorption and I–V response of monolayer boron phosphide introduced by dopants: A first-principle study

2018 ◽  
Vol 427 ◽  
pp. 176-188 ◽  
Author(s):  
Yongfa Cheng ◽  
Ruishen Meng ◽  
Chunjian Tan ◽  
Xianping Chen ◽  
Jing Xiao
Keyword(s):  
Gas Adsorption ◽  
First Principle ◽  
Boron Phosphide

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

Materials ◽  
2019 ◽  
Vol 12 (4) ◽  
pp. 676 ◽  
Author(s):  
Chuang Feng ◽  
Hongbo Qin ◽  
Daoguo Yang ◽  
Guoqi Zhang
Keyword(s):  
Charge Transfer ◽  
First Principles ◽  
Gas Adsorption ◽  
Indium Nitride ◽  
Single Layer ◽  
Boron Phosphide ◽  
Adsorption Behaviors ◽  
Gas Molecule ◽  
Adsorption Energies ◽  
Adsorption Systems

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.

The first principle calculation of NO2 gas adsorption on CuO-MoS2 heterojunction surface

2021 ◽  
Author(s):  
Shirui Xue ◽  
Zhaoling Huang ◽  
Sicheng Cao ◽  
Jiali Tong ◽  
Dan Zheng ◽  
...  
Keyword(s):  
Gas Adsorption ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation

scholarly journals Insight the process of hydrazine gas adsorption on layered WS2: a first principle study

2020 ◽  
Vol 31 (49) ◽  
pp. 495703
Author(s):  
Md Rajib Khan Musa ◽  
Congyan Zhang ◽  
Adel Bandar A Alruqui ◽  
Rong Zhao ◽  
Jacek B Jasinski ◽  
...  
Keyword(s):  
Gas Adsorption ◽  
First Principle

Effect of Strain on the Gas Adsorption of Graphene: A First Principle Study

2019 ◽  
Vol 2019.32 (0) ◽  
pp. 181
Author(s):  
Yizhao GUAN ◽  
Xiangyu QIAO ◽  
Qinqiang ZHANG ◽  
Ken SUZUKI ◽  
Hideo MIURA
Keyword(s):  
Gas Adsorption ◽  
First Principle
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