A first principles study of H2 adsorption on LaNiO3(001) surfaces

doi:10.3390/ma10010036

IR > 理学院

	A first principles study of H2 adsorption 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
ISSN	1996-1944
卷号	10 期号:1
摘要	The adsorption of7 H2 on LaNiO3 was investigated using density functional theory (DFT) calculations. The adsorption sites, adsorption energy, and electronic structure of LaNiO3(001)/H2 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, H2 molecules completely dissociate and then tend to bind with the O atoms, forming two -OH bonds. Second, H2 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 H2 molecules can also occur. When analyzing the electron structure of the H2O molecule formed by the partial dissociation of the H2 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 H2 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)/H2 is 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
DOI	10.3390/ma10010036
收录类别	EI ; SCIE
语种	英语
WOS研究方向	Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering ; Physics
WOS类目	Chemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering ; Physics, Applied ; Physics, Condensed Matter
WOS记录号	WOS:000394838800036
出版者	MDPI AG
EI入藏号	20170603335868
EI主题词	Lanthanum compounds
EI分类号	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：3[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/151318
专题	理学院
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
第一作者单位	省部共建有色金属先进加工与再利用国家重点实验室; 理学院
通讯作者单位	省部共建有色金属先进加工与再利用国家重点实验室; 理学院
第一作者的第一单位	省部共建有色金属先进加工与再利用国家重点实验室
推荐引用方式 GB/T 7714	Pan, Changchang,Chen, Yuhong,Wu, Na,et al. A first principles study of H2 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 H2 adsorption on LaNiO3(001) surfaces.Materials,10(1).
MLA	Pan, Changchang,et al."A first principles study of H2 adsorption on LaNiO3(001) surfaces".Materials 10.1(2017).