The adsorption and diffusion theoretical investigations of H on LaFeO3(010) surface with an O vacancy

doi:10.1142/S0129183118501279

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	The adsorption and diffusion theoretical investigations of H on LaFeO3(010) surface with an O vacancy
	Fan, Jiajia 1,2; Chen, Yuhong 1,2; Wang, Jing 1,2; Liu, Tingting 1,2; Zhang, Meiling 2; Yuan, Lihua 2; Zhang, Cairong 1,2
刊名	INTERNATIONAL JOURNAL OF MODERN PHYSICS C
	2019-01
卷号	30 期号:1
关键词	H atom LaFeO3 O vacancy occupancy diffusion
ISSN号	0129-1831
DOI	10.1142/S0129183118501279
英文摘要	Based on the first-principles method of density functional theory and the transition state theory, the adsorption, occupancy and diffusion behaviors of H atoms in LaFeO3(010) surface with O vacancy are investigated. It is found that, for the LaFeO3(010) surface with O vacancy, the H atom prefers to adsorb on the O atom and also could adsorb on the Fe atom; the adsorption energy of H atom in the surface layer is the biggest, while the adsorption energy decreases with the H atom in-depth diffusion to the bulk; the diffusion of H atoms from the surface layer to the bulk phase is a process of progressive rotation around the O atom, and the stepwise diffusion is more likely to occur than the direct diffusion. If the H atom can cross the barrier and diffuse from the surface to the subsurface, it will be more likely to diffuse inward. The presence of O vacancy can reduce the barrier for H atoms diffusion from the surface to the subsurface, and then improve the diffusion properties of the LaFeO3(010) surface system.
资助项目	National Natural Science Foundation of China[51562022] ; Basic Scientific Research Foundation for Gansu Universities of China[05-0342] ; Science and Technology Project of Lanzhou City[2011-1-10]
WOS研究方向	Computer Science ; Physics
语种	英语
出版者	WORLD SCIENTIFIC PUBL CO PTE LTD
WOS记录号	WOS:000460976900001
状态	已发表
内容类型	期刊论文
源URL	[http://119.78.100.223/handle/2XXMBERH/32180]
专题	理学院兰州理工大学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, Gansu, Peoples R China 2.Lanzhou Univ Technol, Sch Sci, Lanzhou 730050, Gansu, Peoples R China
推荐引用方式 GB/T 7714	Fan, Jiajia,Chen, Yuhong,Wang, Jing,et al. The adsorption and diffusion theoretical investigations of H on LaFeO3(010) surface with an O vacancy[J]. INTERNATIONAL JOURNAL OF MODERN PHYSICS C,2019,30(1).
APA	Fan, Jiajia.,Chen, Yuhong.,Wang, Jing.,Liu, Tingting.,Zhang, Meiling.,...&Zhang, Cairong.(2019).The adsorption and diffusion theoretical investigations of H on LaFeO3(010) surface with an O vacancy.INTERNATIONAL JOURNAL OF MODERN PHYSICS C,30(1).
MLA	Fan, Jiajia,et al."The adsorption and diffusion theoretical investigations of H on LaFeO3(010) surface with an O vacancy".INTERNATIONAL JOURNAL OF MODERN PHYSICS C 30.1(2019).