A first-principles study of gas molecule adsorption on borophene

doi:10.1063/1.5005959

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	A first-principles study of gas molecule adsorption on borophene
	Liu, Tingting 1,2; Chen, Yuhong 1,2; Zhang, Meiling 2,3; Yuan, Lihua 2; Zhang, Cairong 1,2; Wang, Jing 1,2; Fan, Jiajia 1,2
刊名	AIP ADVANCES
	2017-12
卷号	7 期号:12
关键词	Adsorption Ammonia Calculations Chemisorption Electronic properties Gases Molecules Nitrogen oxides Adsorption energies Anisotropic structure Electrical conductivity Electron acceptor First-principles study Gas molecule adsorption Research interests Two-dimensional materials
ISSN号	2158-3226
DOI	10.1063/1.5005959
英文摘要	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, whileCH(4) 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. (c) 2017 Author(s).
资助项目	Science and Technology Project of Lanzhou City[2011-1-10]
WOS研究方向	Science & Technology - Other Topics ; Materials Science ; Physics
语种	英语
出版者	AMER INST PHYSICS
WOS记录号	WOS:000418492500007
状态	已发表
内容类型	期刊论文
源URL	[http://119.78.100.223/handle/2XXMBERH/32988]
专题	理学院
通讯作者	Chen, Yuhong
作者单位	1.LanZhou Univ Technol, State Key Lab Adv Proc & Recycling Noferrous Met, Lanzhou 730050, Gansu, Peoples R China 2.Lanzhou Univ Technol, Sch Sci, Lanzhou 730050, Gansu, Peoples R China 3.Lanzhou Univ, Sch Nucl Sci & Technol, Lanzhou 730000, Gansu, Peoples R China
推荐引用方式 GB/T 7714	Liu, Tingting,Chen, Yuhong,Zhang, Meiling,et al. A first-principles study of gas molecule adsorption on borophene[J]. AIP ADVANCES,2017,7(12).
APA	Liu, Tingting.,Chen, Yuhong.,Zhang, Meiling.,Yuan, Lihua.,Zhang, Cairong.,...&Fan, Jiajia.(2017).A first-principles study of gas molecule adsorption on borophene.AIP ADVANCES,7(12).
MLA	Liu, Tingting,et al."A first-principles study of gas molecule adsorption on borophene".AIP ADVANCES 7.12(2017).