First-principle study of O vacancy on LaNiO3 (001) surface

doi:10.1016/j.ijhydene.2016.04.143

	First-principle study of O vacancy on LaNiO3 (001) surface
	Pan, Chang-Chang 1,2; Chen, Yu-Hong1,2 ; Wu, Na 1,2; Zhang, Mei-Ling2 ; Yuan, Li-Hua2 ; Zhang, Cai-Rong1,2
	2016-09-21
发表期刊	INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
ISSN	0360-3199
卷号	41 期号:35 页码:15756-15763
摘要	In the paper, based on the first principle of density functional theory, it is easier to form O vacancy on the surface by calculating vacancy formation energy, from which the adsorption problems of H-2 molecule on LaNiO3 (001) surface with O vacancy are calculated and analyzed. By calculating the adsorption energy and dissociation energy of LaNiO3 (001) surface with O vacancy, it is found that there are two kinds of chemical adsorption modes on the surface of LaNiO3 (001):The first one is that two H atoms are adsorbed to the same O atom to form H2O molecules, which is the best adsorption position where the PBE and PBESOL functionals are applied to perform geometry optimization and property analysis, and it is found that the application of PBESOL functional is less ideal than the application of PBE functional and takes longer. At this point, the effects of H and O atoms result from the orbital hybridization effects of H 1s and O 2p, and there is a typical covalent bond between H and O. The second one is that two H atoms are respectively adsorbed to the two O atoms, forming two OH groups. Furthermore, H-2 molecules on the surface of LaFeO3 (010) can also set off physical adsorption. The results show that the existence of O vacancy will lead to the increasing of adsorption energy of H, which is easier to reserve hydrogen; it also will reduce the conductivity of the surface, however, the surface conduction band with O vacancy will increase after absorbing H and its electrical conductivity will be enhanced; to appropriately increase the quantity of O vacancy of the surface will accelerate the decomposition of H-2, but it does not have much effect on the electrical conductivity of the surface. (C) 2016 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
关键词	Density-functional theory O vacancies Conductivity
DOI	10.1016/j.ijhydene.2016.04.143
收录类别	SCI ; SCIE ; CPCI
语种	英语
WOS研究方向	Chemistry ; Electrochemistry ; Energy & Fuels
WOS类目	Chemistry, Physical ; Electrochemistry ; Energy & Fuels
WOS记录号	WOS:000383006500020
出版者	PERGAMON-ELSEVIER SCIENCE LTD
EI入藏号	20163402737424
EI主题词	Density functional theory
EI分类号	701.1 Electricity: Basic Concepts and Phenomena - 802.3 Chemical Operations - 931.3 Atomic and Molecular Physics
引用统计	被引频次：10[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/33596
专题	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	Chen, Yu-Hong
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
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, Chang-Chang,Chen, Yu-Hong,Wu, Na,et al. First-principle study of O vacancy on LaNiO3 (001) surface[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2016,41(35):15756-15763.
APA	Pan, Chang-Chang,Chen, Yu-Hong,Wu, Na,Zhang, Mei-Ling,Yuan, Li-Hua,&Zhang, Cai-Rong.(2016).First-principle study of O vacancy on LaNiO3 (001) surface.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,41(35),15756-15763.
MLA	Pan, Chang-Chang,et al."First-principle study of O vacancy on LaNiO3 (001) surface".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 41.35(2016):15756-15763.

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