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 | |
刊名 | PHYSICS LETTERS A |
2020-06-04 | |
卷号 | 384期号:16 |
关键词 | Hydrogen-substituted graphdiyne B atom First principles Gas molecule Adsorption |
ISSN号 | 0375-9601 |
DOI | 10.1016/j.physleta.2020.126332 |
英文摘要 | 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. |
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 |
语种 | 英语 |
出版者 | ELSEVIER |
WOS记录号 | WOS:000526520400002 |
状态 | 已发表 |
内容类型 | 期刊论文 |
源URL | [http://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 |
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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