A first-principles study of gas molecule adsorption on borophene

Borophene, a new two-dimensional material, was recently synthesized. The unique anisotropic structure and excellent properties of borophene have attracted considerable research interest. This paper presents a first-principles study of the adsorption of gas molecules (CO, CO2, NH3, NO, NO2 and CH4) o...

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Bibliographic Details
Published inAIP advances Vol. 7; no. 12; pp. 125007 - 125007-9
Main Authors Liu, Tingting, Chen, Yuhong, Zhang, Meiling, Yuan, Lihua, Zhang, Cairong, Wang, Jing, Fan, Jiajia
Format Journal Article
LanguageEnglish
Published Melville American Institute of Physics 01.12.2017
AIP Publishing LLC
Subjects
Adsorption
Ammonia
Bonding strength
Borophene
Carbon dioxide
Carbon monoxide
Chemical synthesis
Chemisorption
Covalent bonds
Electrical resistivity
Electronic properties
First principles
Gas sensors
Methane
Nitrogen dioxide
Organic chemistry
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Summary:Borophene, a new two-dimensional material, was recently synthesized. The unique anisotropic structure and excellent properties of borophene have attracted considerable research interest. This paper presents a first-principles study of the adsorption of gas molecules (CO, CO2, NH3, NO, NO2 and CH4) on borophene. The adsorption configurations, adsorption energies and electronic properties of the gas molecules absorpted on borophene are determined, and the mechanisms of the interactions between the gas molecules and borophene are evaluated. We find that CO, CO2, NH3, NO and NO2 are chemisorbed on borophene, while CH4 is physisorbed on borophene. Furthermore, our calculation also indicate that CO and CO2 are chemisorbed on borophene with moderate adsorption energy and NO, NO2 and NH3 are chemisorbed on borophene via strong covalent bonds. Moreover, CO is found as an electron donor, while CO2 an electron acceptor. The chemisorption of CO and CO2 on borophene increases the electrical conductivity, so It seems that borophene has the potential to be used in high-sensitivity CO and CO2 gas sensors.
ISSN:2158-3226
2158-3226
DOI:10.1063/1.5005959