First-principles study of the impact of hydrogen on the adsorption properties of Ti-decorated graphdiyne storage methane

doi:10.1016/j.cplett.2021.139329

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	First-principles study of the impact of hydrogen on the adsorption properties of Ti-decorated graphdiyne storage methane
	Zhao, Qiuyu 1; Chen, Yuhong 1,2; Xu, Wenhui 1; Ju, Jiaming 1; Zhao, Yingjie 1; Zhang, Meiling 1; Sang, Cuicui 1; Zhang, Cairong 1,2
刊名	Chemical Physics Letters
	2022-03-01
卷号	790
关键词	Adsorption Density functional theory Hydrogen storage Titanium compounds Adsorption capacities Adsorption properties CH 4 Density-functional-theory First principles First-principle study Graphdiyne Methane and hydrogen mixed storage Negative charge Ti-decorated
ISSN号	0009-2614
DOI	10.1016/j.cplett.2021.139329
英文摘要	Based on density functional theory (DFT) and pseudopotential plane-wave method. CH4 adsorption properties of Ti-decorated graphdiyne (Ti-GDY) when introducing H2 are calculated. The results indicate that Ti-GDY adsorbs 30 CH4 and 6 H2 on the double-side. The storage capacity of CH4 is 63.54 wt%, and the average adsorption energy is - 0.170 eV. H2 biases the polarization direction of CH4 towards the Z-axis (perpendicular to the substrate plane), and accumulates negative charge on the C atom on the substrate to form a negative charge center. Introduction H2 improves the CH4 adsorption properties of Ti-GDY, which is a promising energy storage method. © 2022 Elsevier B.V.
语种	英语
出版者	Elsevier B.V.
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/157974]
专题	理学院
作者单位	1.School of Science, Lanzhou University of Technology, Lanzhou; 730050, China; 2.State Key Laboratory of Advanced Processing and Recycling of Non-Ferrous Metals, Lanzhou, University of Technology, Lanzhou; 730050, China
推荐引用方式 GB/T 7714	Zhao, Qiuyu,Chen, Yuhong,Xu, Wenhui,et al. First-principles study of the impact of hydrogen on the adsorption properties of Ti-decorated graphdiyne storage methane[J]. Chemical Physics Letters,2022,790.
APA	Zhao, Qiuyu.,Chen, Yuhong.,Xu, Wenhui.,Ju, Jiaming.,Zhao, Yingjie.,...&Zhang, Cairong.(2022).First-principles study of the impact of hydrogen on the adsorption properties of Ti-decorated graphdiyne storage methane.Chemical Physics Letters,790.
MLA	Zhao, Qiuyu,et al."First-principles study of the impact of hydrogen on the adsorption properties of Ti-decorated graphdiyne storage methane".Chemical Physics Letters 790(2022).