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

IR > 理学院

	First-principles study of the impact of hydrogen on the adsorption properties of Ti-decorated graphdiyne storage methane
	Zhao, Qiuyu 1; Chen, Yuhong1,2 ; Xu, Wenhui 1; Ju, Jiaming 1; Zhao, Yingjie 1; Zhang, Meiling1 ; Sang, Cuicui 1; Zhang, Cairong1,2
	2022-03
发表期刊	Chemical Physics Letters
ISSN	0009-2614
卷号	790
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.
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
DOI	10.1016/j.cplett.2021.139329
收录类别	EI ; SCIE
语种	英语
WOS研究方向	Chemistry ; Physics
WOS类目	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:000788810500007
出版者	Elsevier B.V.
EI入藏号	20220311460640
EI主题词	Methane
EI分类号	522 Gas Fuels ; 802.3 Chemical Operations ; 804.1 Organic Compounds ; 922.1 Probability Theory ; 931.3 Atomic and Molecular Physics ; 931.4 Quantum Theory ; Quantum Mechanics
来源库	WOS
引用统计	被引频次：8[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/157974
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.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
第一作者的第一单位	理学院
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).