First-principles study on the design of metal-decorated N-doped γ-graphyne as a high capacity CH4adsorbent

doi:10.1063/5.0098404

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	First-principles study on the design of metal-decorated N-doped γ-graphyne as a high capacity CH4adsorbent
	Zhao, Qiuyu 1; Ju, Jiaming 1; Chen, Yuhong1,2 ; Xu, Wenhui 1; Zhao, Yingjie 1; Zhang, Meiling1 ; Sang, Cuicui 1; Zhang, Cairong1,2
	2022-08-14
发表期刊	Journal of Applied Physics
ISSN	0021-8979
卷号	132 期号:6
摘要	Nitrogen doping γ-graphyne (γ-NGY) is a recently synthesized carbon nitride two-dimensional material with a large specific surface area and unique structure. Based on the first-principles method, the CH4 adsorption properties of γ-NGY are calculated, and a substrate structure Ti-decorated γ-NGY is designed. The results show that the center of the rhombus hole of γ-NGY is the best CH4 adsorption position, and the adsorption energy is -0.145 eV. The most stable binding position of the Ti atom on γ-NGY is also the rhombus hole. The binding energy of a Ti atom is -5.737 eV, and the average binding energy of two Ti atoms is -4.88 eV. Ti-γ-NGY successfully adsorbs 24 CH4 molecules on both sides with an average adsorption energy of -0.184 eV and the storage capacity of 69.12 wt. %. After doping N atoms, the hole size increases, and the negative charges are concentrated on N atoms. The adsorption of CH4 by γ-NGY is mainly the intermolecular force, and the adsorption energy is slightly increased. After the Ti atom transfers the negative charge to the substrate, a strong electric field is formed between the positively charged Ti atom and the negatively charged substrate. The adsorption energy of CH4 molecules near the Ti atom is greatly increased, and the Coulomb attraction between CH4 and Ti atom is dominant. The adsorption energy of the CH4 molecule far away from the Ti atom is also improved, and the intermolecular force between negatively charged substrates and polarized CH4 molecules plays a dominant role in the adsorption. © 2022 Author(s).
关键词	Adsorption Atoms Binding energy Carbon nitride Chemical bonds Doping (additives) Electric fields Substrates Titanium Adsorption energies Charged substrates First-principle study Graphyne High capacity Inter-molecular forces N-doped Negative charge Negatively charged Ti atoms
DOI	10.1063/5.0098404
收录类别	EI ; SCIE
语种	英语
WOS研究方向	Physics
WOS类目	Physics, Applied
WOS记录号	WOS:000838448000015
出版者	American Institute of Physics Inc.
EI入藏号	20223512661183
EI主题词	Molecules
EI分类号	542.3 Titanium and Alloys ; 701.1 Electricity: Basic Concepts and Phenomena ; 801.4 Physical Chemistry ; 802.3 Chemical Operations ; 931.3 Atomic and Molecular Physics
来源库	WOS
引用统计	被引频次[WOS]：0 [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/159736
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	Zhao, Qiuyu,Ju, Jiaming,Chen, Yuhong,et al. First-principles study on the design of metal-decorated N-doped γ-graphyne as a high capacity CH4adsorbent[J]. Journal of Applied Physics,2022,132(6).
APA	Zhao, Qiuyu.,Ju, Jiaming.,Chen, Yuhong.,Xu, Wenhui.,Zhao, Yingjie.,...&Zhang, Cairong.(2022).First-principles study on the design of metal-decorated N-doped γ-graphyne as a high capacity CH4adsorbent.Journal of Applied Physics,132(6).
MLA	Zhao, Qiuyu,et al."First-principles study on the design of metal-decorated N-doped γ-graphyne as a high capacity CH4adsorbent".Journal of Applied Physics 132.6(2022).