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 2; Ju, Jiaming 2; Chen, Yuhong 1,2; Xu, Wenhui 2; Zhao, Yingjie 2; Zhang, Meiling 2; Sang, Cuicui 2; Zhang, Cairong 1,2
刊名	Journal of Applied Physics
	2022-08-14
卷号	132 期号:6
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
ISSN号	0021-8979
DOI	10.1063/5.0098404
英文摘要	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).
WOS研究方向	Physics
语种	英语
出版者	American Institute of Physics Inc.
WOS记录号	WOS:000838448000015
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/159736]
专题	理学院
作者单位	1.State Key Laboratory of Advanced Processing and Recycling of Non-Ferrous Metals, Lanzhou University of Technology, Lanzhou; 730050, China 2.School of Science, Lanzhou University of Technology, Lanzhou; 730050, China;
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).