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
发表期刊PHYSICS LETTERS A
ISSN0375-9601
卷号384期号:16
摘要

Hydrogen-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.

关键词Hydrogen-substituted graphdiyne B atom First principles Gas molecule Adsorption
DOI10.1016/j.physleta.2020.126332
收录类别SCI ; SCIE ; EI
语种英语
资助项目National Natural Science Foundation of China[51562022] ; Basic Scientific Research Foundation for Gansu Universities of China[05-0342]
WOS研究方向Physics
WOS类目Physics, Multidisciplinary
WOS记录号WOS:000526520400002
出版者ELSEVIER
EI入藏号20202208729637
EI主题词Gas adsorption
EI分类号802.2 Chemical Reactions - 802.3 Chemical Operations - 804 Chemical Products Generally - 804.2 Inorganic Compounds - 931.3 Atomic and Molecular Physics
来源库WOS
引用统计
被引频次:2[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符https://ir.lut.edu.cn/handle/2XXMBERH/64270
专题省部共建有色金属先进加工与再利用国家重点实验室
理学院
通讯作者Chen, Yuhong
作者单位1.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
第一作者单位理学院
通讯作者单位理学院;  省部共建有色金属先进加工与再利用国家重点实验室
第一作者的第一单位理学院
推荐引用方式
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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