Scandium Decoration of Boron Doped Porous Graphene for High-Capacity Hydrogen Storage

doi:10.3390/molecules24132382

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	Scandium Decoration of Boron Doped Porous Graphene for High-Capacity Hydrogen Storage
	Wang, Jing 1,2; Chen, Yuhong 1,2; Yuan, Lihua 2; Zhang, Meiling 2; Zhang, Cairong 1,2
刊名	MOLECULES
	2019-07
卷号	24 期号:13
关键词	first principles porous graphene B doped Sc modified PG hydrogen storage
ISSN号	1420-3049
DOI	10.3390/molecules24132382
英文摘要	The hydrogen storage properties of the Scandium (Sc) atom modified Boron (B) doped porous graphene (PG) system were studied based on the density functional theory (DFT). For a single Sc atom, the most stable adsorption position on B-PG is the boron-carbon hexagon center after doping with the B atom. The corresponding adsorption energy of Sc atoms was -4.004 eV. Meanwhile, five H-2 molecules could be adsorbed around a Sc atom with the average adsorption energy of -0.515 eV/H-2. Analyzing the density of states (DOS) and the charge population of the system, the adsorption of H-2 molecules in Sc-B/PG system is mainly attributed to an orbital interaction between H and Sc atoms. For the H-2 adsorption, the Coulomb attraction between H-2 molecules (negatively charged) and Sc atoms (positively charged) also played a critical role. The largest hydrogen storage capacity structure was two Sc atoms located at two sides of the boron-carbon hexagon center in the Sc-B/PG system. Notably, the theoretical hydrogen storage capacity was 9.13 wt.% with an average adsorption energy of -0.225 eV/H-2. B doped PG prevents the Sc atom aggregating and improves the hydrogen storage effectively because it can increase the adsorption energy of the Sc atom and H-2 molecule.
资助项目	National Natural Science Foundation of China[51562022] ; State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou University of Technology[SKLAB02014004]
WOS研究方向	Biochemistry & Molecular Biology ; Chemistry
语种	英语
出版者	MDPI
WOS记录号	WOS:000476700300036
状态	已发表
内容类型	期刊论文
源URL	[http://119.78.100.223/handle/2XXMBERH/31743]
专题	理学院兰州理工大学省部共建有色金属先进加工与再利用国家重点实验室
通讯作者	Chen, Yuhong
作者单位	1.Lanzhou Univ Technol, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Gansu, Peoples R China 2.Lanzhou Univ Technol, Sch Sci, Lanzhou 730050, Gansu, Peoples R China
推荐引用方式 GB/T 7714	Wang, Jing,Chen, Yuhong,Yuan, Lihua,et al. Scandium Decoration of Boron Doped Porous Graphene for High-Capacity Hydrogen Storage[J]. MOLECULES,2019,24(13).
APA	Wang, Jing,Chen, Yuhong,Yuan, Lihua,Zhang, Meiling,&Zhang, Cairong.(2019).Scandium Decoration of Boron Doped Porous Graphene for High-Capacity Hydrogen Storage.MOLECULES,24(13).
MLA	Wang, Jing,et al."Scandium Decoration of Boron Doped Porous Graphene for High-Capacity Hydrogen Storage".MOLECULES 24.13(2019).