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 Yuhong1,2 ; Li Wenqiang 1; Zhang Meiling1 ; Zhang Cairong1,2 ; Kang Long 2; Luo Yongchun 2
	2016-05-01
发表期刊	Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering
ISSN	1002185X
卷号	45 期号:5 页码:1182-1188
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.
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
收录类别	EI ; SCIE
语种	中文
WOS研究方向	Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000377148800017
出版者	Rare Metals Materials and Engineering Press
EI入藏号	20162402503540
EI主题词	Density functional theory
EI分类号	522 Gas Fuels - 801.4 Physical Chemistry - 804 Chemical Products Generally - 931.3 Atomic and Molecular Physics - 933.1 Crystalline Solids
来源库	Compendex
分类代码	522 Gas Fuels - 801.4 Physical Chemistry - 804 Chemical Products Generally - 931.3 Atomic and Molecular Physics
引用统计	被引频次：1[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/112999
专题	理学院
通讯作者	Chen Yuhong
作者单位	1.Lanzhou Univ Technol, Lanzhou 730050, Peoples R China; 2.State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Peoples R China
第一作者单位	兰州理工大学
通讯作者单位	兰州理工大学
第一作者的第一单位	兰州理工大学
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.