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, Yuhong 1,2; Wu, Na 1,2; Zhang, Meiling 2,3; Yuan, Lihua 2; Zhang, Cairong 1,2
刊名	Materials
	2017
卷号	10 期号:1
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
英文摘要	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.
语种	英语
出版者	MDPI AG, Postfach, Basel, CH-4005, Switzerland
内容类型	期刊论文
源URL	[http://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
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).