Methane adsorption properties of N-doped graphdiyne: a first-principles study

doi:10.1007/s11224-020-01716-4

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	Methane adsorption properties of N-doped graphdiyne: a first-principles study
	Xu, Wenhui 1; Chen, Yuhong1,2 ; Zhao, Yingjie 1; Zhang, Meiling1 ; Tian, Ranran1 ; Zhang, Cairong1,2
	2021-08
发表期刊	STRUCTURAL CHEMISTRY
ISSN	1040-0400
卷号	32 期号:4 页码:-
摘要	N-doped graphdiyne (N-graphdiyne) is a new kind of alkynyl carbon material whose structure resembles graphdiyne. This study describes the Mn-modified N-graphdiyne (Mn-N-graphdiyne) system on methane (CH4) adsorption properties based on first principles. We found that the modifications of the Mn atom could significantly improve the adsorption of CH4 by N-graphdiyne. Two Mn atoms can adsorb 36 CH4 molecules upon double-sided modification, with average adsorption capacity and storage capacities of approximately - 0.158 eV and 0.585 g g(-1), respectively. The adsorption of the first CH4 molecule by the Mn-N-graphdiyne system, which is mainly affected by the Mn atoms, involves a strong Coulomb interaction with Mn accompanied by the highest adsorption energy. Subsequently, an increase in the distance between CH4 molecules and Mn atoms increases leads to a weakened Coulomb interaction. The adsorption of CH4 molecules is then mainly affected by the van der Waals force between the substrate N-graphdiyne, and the adsorption energy decreases. The N-graphdiyne system has a larger acetylene chain macroporous position than GDY owing to the doping of N atoms, which provides sufficient adsorption space and adsorption sites for CH4.
关键词	A first-principles N-doped Graphdiyne Methane Adsorption properties
DOI	10.1007/s11224-020-01716-4
收录类别	SCOPUS ; SCIE
语种	英语
WOS研究方向	Chemistry ; Crystallography
WOS类目	Chemistry, Multidisciplinary ; Chemistry, Physical ; Crystallography
WOS记录号	WOS:000608089400002
出版者	SPRINGER/PLENUM PUBLISHERS
来源库	WOS
引用统计	被引频次：5[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/147338
专题	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	Xu, Wenhui,Chen, Yuhong,Zhao, Yingjie,et al. Methane adsorption properties of N-doped graphdiyne: a first-principles study[J]. STRUCTURAL CHEMISTRY,2021,32(4):-.
APA	Xu, Wenhui,Chen, Yuhong,Zhao, Yingjie,Zhang, Meiling,Tian, Ranran,&Zhang, Cairong.(2021).Methane adsorption properties of N-doped graphdiyne: a first-principles study.STRUCTURAL CHEMISTRY,32(4),-.
MLA	Xu, Wenhui,et al."Methane adsorption properties of N-doped graphdiyne: a first-principles study".STRUCTURAL CHEMISTRY 32.4(2021):-.

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