A first principles study of H2adsorption on LaNiO3(001) surfaces

doi:10.3390/ma10010036

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	A first principles study of H2adsorption on LaNiO3(001) surfaces
	Pan, Changchang 1,2; Chen, Yuhong1,2 ; Wu, Na 1,2; Zhang, Meiling2,3 ; Yuan, Lihua2 ; Zhang, Cairong1,2
	2017
发表期刊	Materials
卷号	10 期号:1
摘要	The adsorption of7 H2on LaNiO3 was investigated using density functional theory (DFT) calculations. The adsorption sites, adsorption energy, and electronic structure of LaNiO3(001)/H2systems 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, H2molecules completely dissociate and then tend to bind with the O atoms, forming two -OH bonds. Second, H2molecules 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 H2molecules can also occur. When analyzing the electron structure of the H2O molecule formed by the partial dissociation of the H2molecule 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 H2molecule 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)/H2is stronger after adsorption and furthermore, the conductivity of the LaNiO3 surface is better than that of the LaFeO3 surface. © 2017 by the authors.
关键词	Adsorption Atoms Calculations Chemical bonds Density functional theory Dissociation Electric conductivity Electronic structure Iron compounds Molecules Nickel compounds Dissociation energies Electron localization function Electron structures First-principles study LaNiO3(001) Optimized structures Partial dissociation Surface adsorption
DOI	10.3390/ma10010036
收录类别	EI
语种	英语
出版者	MDPI AG, Postfach, Basel, CH-4005, Switzerland
EI入藏号	20170603335868
EI主题词	Lanthanum compounds
来源库	Compendex
分类代码	701.1 Electricity: Basic Concepts and Phenomena - 801.4 Physical Chemistry - 802.2 Chemical Reactions - 802.3 Chemical Operations - 921 Mathematics - 931.3 Atomic and Molecular Physics
引用统计	被引频次：2[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/114575
专题	理学院兰州理工大学
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; 3.The School of Nuclear Science and Technology, Lanzhou University, Lanzhou; 730000, China
第一作者单位	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	Pan, Changchang,Chen, Yuhong,Wu, Na,et al. A first principles study of H2adsorption 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 H2adsorption on LaNiO3(001) surfaces.Materials,10(1).
MLA	Pan, Changchang,et al."A first principles study of H2adsorption on LaNiO3(001) surfaces".Materials 10.1(2017).