Research on Mg3N2 clusters adsorbing H by density functional theory

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	Research on Mg3N2 clusters adsorbing H by density functional theory
	Chen, Yuhong 1,2; Li, Wenqiang 1; Zhang, Meiling 1; Zhang, Cairong 1,2; Kang, Long 2; Luo, Yongchun 2
刊名	Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering
	2016-05-01
卷号	45 期号:5 页码:1182-1188
关键词	Atoms Chemical bonds Electronic structure Ground state Hydrogen storage Isomers Magnesium compounds (Mg3N2)nHm clusters Adsorbed H Bonding characteristics Covalent interactions Geometrical structure Ground-state structures Relative stabilities Vibrational properties
ISSN号	1002185X
英文摘要	Possible geometrical structure, relative stabilities of Mg3N2Hm (m=1~4) and (Mg3N2)nHm (n=2~4, m=1~2) clusters were studied by a density functional theory B3LYP method with 6-311G* basis set level. For the most stable isomers of Mg3N2Hm (m=1~4) and (Mg3N2)nHm (n=2~4, m=1~2) clusters, the electronic structure, bonding characteristics, charge distribution, vibrational properties and relative stabilities were analyzed. When the adsorbed H atoms are less than N atoms, it mainly forms -NH group. And then some H atoms are adsorbed by the -NH groups and it forms -NH2 groups while some other H atoms are adsorbed by Mg to form MgH with all the N atoms bond as -NH. H atom is easily adsorbed on N atom which is projecting and contains the lone pair electrons. Due to the repulsion between the lone pair electrons, the adsorption positions of H atoms are away from each other. The N-H bond in clusters shows covalent interaction, while the Mg-H shows ionic bond interaction. The properties of-NH and -NH2 group are consistent with that of crystals, so the cluster can describe the behavior of the hydrogen storage in crystals. © 2016, Science Press. All right reserved.
WOS研究方向	Materials Science ; Metallurgy & Metallurgical Engineering
语种	中文
出版者	Rare Metals Materials and Engineering Press
WOS记录号	WOS:000377148800017
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/112999]
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; 730050, China
推荐引用方式 GB/T 7714	Chen, Yuhong,Li, Wenqiang,Zhang, Meiling,et al. Research on Mg3N2 clusters adsorbing H by density functional theory[J]. Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering,2016,45(5):1182-1188.
APA	Chen, Yuhong,Li, Wenqiang,Zhang, Meiling,Zhang, Cairong,Kang, Long,&Luo, Yongchun.(2016).Research on Mg3N2 clusters adsorbing H by density functional theory.Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering,45(5),1182-1188.
MLA	Chen, Yuhong,et al."Research on Mg3N2 clusters adsorbing H by density functional theory".Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering 45.5(2016):1182-1188.