A first-principles study of gas molecule adsorption on hydrogen-substituted graphdiyne

被引：10
作者：
Song, Mingxia [1 ]
Chen, Yuhong [1 ,2 ]
Liu, Xiaocong [1 ]
Xu, Wenhui [1 ]
Zhao, Yingjie [1 ]
Zhang, Meiling [1 ]
Zhang, Cairong [1 ,2 ]
机构：
[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
来源：
PHYSICS LETTERS A | 2020年 / 384卷 / 16期
基金：
中国国家自然科学基金;
关键词：
Hydrogen-substituted graphdiyne; B atom; First principles; Gas molecule; Adsorption; DECORATED GRAPHYNE; BORON; NITROGEN; SUBSTRATE; CATALYST; NH3; NO2;
D O I：
10.1016/j.physleta.2020.126332
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
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.
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页数：6
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