A First Principles Study of H-2 Adsorption on LaNiO3(001) Surfaces

doi:10.3390/ma10010036

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	A First Principles Study of H-2 Adsorption on LaNiO3(001) Surfaces
	Pan, Changchang 1,2; Chen, Yuhong 1,2; Wu, Na 1,2; Zhang, Meiling 2,3; Yuan, Lihua 2; Zhang, Cairong 1,2
刊名	MATERIALS
	2017-01
卷号	10 期号:1
关键词	density functional theory LaNiO3(001) surface adsorption conductivity
ISSN号	1996-1944
DOI	10.3390/ma10010036
英文摘要	The adsorption of H-2 on LaNiO3 was investigated using density functional theory (DFT) calculations. The adsorption sites, adsorption energy, and electronic structure of LaNiO3(001)/H-2 systems were calculated and indicated through the calculated surface energy that the (001) surface was the most stable surface. By looking at optimized structure, adsorption energy and dissociation energy, we found that there were three types of adsorption on the surface. First, H-2 molecules completely dissociate and then tend to bind with the O atoms, forming two -OH bonds. Second, H-2 molecules partially dissociate with the H atoms bonding to the same O atom to form one H2O molecule. These two types are chemical adsorption modes; however, the physical adsorption of H-2 molecules can also occur. When analyzing the electron structure of the H2O molecule formed by the partial dissociation of the H-2 molecule and the surface O atom, we found that the interaction between H2O and the (001) surface was weaker, thus, H2O was easier to separate from the surface to create an O vacancy. On the (001) surface, a supercell was constructed to accurately study the most stable adsorption site. The results from analyses of the charge population; electron localization function; and density of the states indicated that the dissociated H and O atoms form a typical covalent bond and that the interaction between the H-2 molecule and surface is mainly due to the overlap-hybridization among the H 1s, O 2s, and O 2p states. Therefore, the conductivity of LaNiO3(001)/H-2 is stronger after adsorption and furthermore, the conductivity of the LaNiO3 surface is better than that of the LaFeO3 surface.
资助项目	Science and Technology Project of Lanzhou City[2011-1-10]
WOS研究方向	Materials Science
语种	英语
出版者	MDPI
WOS记录号	WOS:000394838800036
状态	已发表
内容类型	期刊论文
源URL	[http://119.78.100.223/handle/2XXMBERH/33447]
专题	理学院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, Peoples R China 2.Lanzhou Univ Technol, Sch Sci, Lanzhou 730050, Peoples R China 3.Lanzhou Univ, Sch Nucl Sci & Technol, Lanzhou 730000, Peoples R China
推荐引用方式 GB/T 7714	Pan, Changchang,Chen, Yuhong,Wu, Na,et al. A First Principles Study of H-2 Adsorption on LaNiO3(001) Surfaces[J]. MATERIALS,2017,10(1).
APA	Pan, Changchang,Chen, Yuhong,Wu, Na,Zhang, Meiling,Yuan, Lihua,&Zhang, Cairong.(2017).A First Principles Study of H-2 Adsorption on LaNiO3(001) Surfaces.MATERIALS,10(1).
MLA	Pan, Changchang,et al."A First Principles Study of H-2 Adsorption on LaNiO3(001) Surfaces".MATERIALS 10.1(2017).