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A first-principles study of gas molecule adsorption on hydrogen-substituted graphdiyne
Song, Mingxia1; Chen, Yuhong1,2; Liu, Xiaocong1; Xu, Wenhui1; Zhao, Yingjie1; Zhang, Meiling1; Zhang, Cairong1,2
2020-06-04
Source PublicationPHYSICS LETTERS A
ISSN0375-9601
Volume384Issue:16
AbstractHydrogen-substituted graphdiyne (HsGDY) is a novel alkynyl carbon material with a structure similar to that of graphene. In this paper, the adsorption of four gas molecules (NO, NO2, NH3, and N-2) on HsGDY and B-doped HsGDY (B-HsGDY) was studied using density functional theory. The results show that the adsorption of NO and NO(2)on HsGDY and B-HsGDY is characterized by a larger charge transfer, stronger interaction, and higher adsorption energy compared with that of NH(3)and N-2. Based on the doping with B atoms, the adsorption energies of the gas molecules on HsGDY significantly improve, especially that of NO and NO2. The gas molecule adsorption on both HsGDY and B-HsGDY is physical adsorption and the adsorption selectivity is good and thus may be applied for gas-sensitive NO and NO(2)materials. (C) 2020 Elsevier B.V. All rights reserved.
KeywordHydrogen-substituted graphdiyne B atom First principles Gas molecule Adsorption
DOI10.1016/j.physleta.2020.126332
Indexed BySCI
Language英语
Funding ProjectNational Natural Science Foundation of China[51562022] ; Basic Scientific Research Foundation for Gansu Universities of China[05-0342]
WOS Research AreaPhysics
WOS SubjectPhysics, Multidisciplinary
WOS IDWOS:000526520400002
PublisherELSEVIER
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Cited Times [WOS]:0   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.lut.edu.cn/handle/2XXMBERH/64270
Collection理学院
省部共建有色金属先进加工与再利用国家重点实验室
Corresponding AuthorChen, Yuhong
Affiliation1.Lanzhou Univ Technol, Sch Sci, Lanzhou 730050, Peoples R China
2.Lanzhou Univ Technol, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Peoples R China
First Author AffilicationColl Sci
Corresponding Author AffilicationColl Sci;  State Key Laboratory Of Gansu Advanced Non-Ferrous Metal Materials
First Signature AffilicationColl Sci
Recommended Citation
GB/T 7714
Song, Mingxia,Chen, Yuhong,Liu, Xiaocong,et al. A first-principles study of gas molecule adsorption on hydrogen-substituted graphdiyne[J]. PHYSICS LETTERS A,2020,384(16).
APA Song, Mingxia.,Chen, Yuhong.,Liu, Xiaocong.,Xu, Wenhui.,Zhao, Yingjie.,...&Zhang, Cairong.(2020).A first-principles study of gas molecule adsorption on hydrogen-substituted graphdiyne.PHYSICS LETTERS A,384(16).
MLA Song, Mingxia,et al."A first-principles study of gas molecule adsorption on hydrogen-substituted graphdiyne".PHYSICS LETTERS A 384.16(2020).
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