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	Sc-decorated porous graphene for high-capacity hydrogen storage: First-principles calculations
	Chen, Yuhong1,2; Wang, Jing1,2; Yuan, Lihua2; Zhang, Meiling2; Zhang, Cairong1,2
刊名	Materials
	2017-08-02
卷号	10期号:8
关键词	Adsorption Atoms Calculations Density functional theory Graphene Molecules First principles First-principles calculation Generalized gradient approximations Geometrical structure Hydrogen storage capacities Orbital hybridization Porous graphene Storage performance
DOI	10.3390/ma10080894
英文摘要	The generalized gradient approximation (GGA) function based on density functional theory is adopted to investigate the optimized geometrical structure, electron structure and hydrogen storage performance of Sc modified porous graphene (PG). It is found that the carbon ring center is the most stable adsorbed position for a single Sc atom on PG, and the maximum number of adsorbed H2 molecules is four with the average adsorption energy of −0.429 eV/H2. By adding a second Sc atom on the other side of the system, the hydrogen storage capacity of the system can be improved effectively. Two Sc atoms located on opposite sides of the PG carbon ring center hole is the most suitable hydrogen storage structure, and the hydrogen storage capacity reach a maximum 9.09 wt % at the average adsorption energy of −0.296 eV/H2. The adsorption of H2 molecules in the PG system is mainly attributed to orbital hybridization among H, Sc, and C atoms, and Coulomb attraction between negatively charged H2 molecules and positively charged Sc atoms. © 2017 by the authors.
WOS研究方向	Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering ; Physics
语种	英语
出版者	MDPI AG, Postfach, Basel, CH-4005, Switzerland
WOS记录号	WOS:000408731600048
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/114095]
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	Chen, Yuhong,Wang, Jing,Yuan, Lihua,et al. Sc-decorated porous graphene for high-capacity hydrogen storage: First-principles calculations[J]. Materials,2017,10(8).
APA	Chen, Yuhong,Wang, Jing,Yuan, Lihua,Zhang, Meiling,&Zhang, Cairong.(2017).Sc-decorated porous graphene for high-capacity hydrogen storage: First-principles calculations.Materials,10(8).
MLA	Chen, Yuhong,et al."Sc-decorated porous graphene for high-capacity hydrogen storage: First-principles calculations".Materials 10.8(2017).

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