Theoretical Study of Hydrogen on LaFeO3 (010) Surface Adsorption and Subsurface Diffusion

doi:10.3390/ma11122347

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	Theoretical Study of Hydrogen on LaFeO3 (010) Surface Adsorption and Subsurface Diffusion
	Pan, Changchang 1,2,3,4; Chen, Yuhong 1,2; Zhang, Meiling 1; Yuan, Lihua 1; Zhang, Cairong 1,2
刊名	MATERIALS
	2018-12
卷号	11 期号:12
关键词	density functional theory LaFeO3 surface adsorption subsurface occupy transition state
ISSN号	1996-1944
DOI	10.3390/ma11122347
英文摘要	Based on density functional theory, this paper studies the adsorption and the subsurface occupation by H on LaFeO3 (010) surface and their corresponding transition states. As shown from the results, the best storage positions of hydrogen are on the O top position of the LaFeO3 (010) surface and the interstice near the oxygen of the subsurface. In addition, the position of surface Fe atom can also store hydrogen, but H atom prefers to adsorb on O atom first. Whether the H atom is adsorbed on O or Fe atom, it is easy diffuse to the nearby more stable O atom. However, the diffusion between the Fe atoms is difficult to occur. The main diffusion path of the H atom from the surface to the subsurface is the process of inward layer by layer around the O atom. With the fracture of the old H-O bond and the formation of the new H-O bond, the H is around O atom to constantly repeat the process of a hopping-rotational diffusion. H diffuses through the nearest neighbor position, which is more favorable than the direct diffusion.
资助项目	Science and Technology Project of Lanzhou City[2011-1-10]
WOS研究方向	Materials Science
语种	英语
出版者	MDPI
WOS记录号	WOS:000456419200005
状态	已发表
内容类型	期刊论文
源URL	[http://119.78.100.223/handle/2XXMBERH/32307]
专题	理学院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, Sch Sci, Lanzhou 730050, Gansu, Peoples R China 2.Lanzhou Univ Technol, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Gansu, Peoples R China 3.Chinese Acad Sci, Fujian Inst Res Struct Matter, CAS Key Lab Design & Assembly Funct Nanostruct, Fuzhou 350002, Fujian, Peoples R China 4.Chinese Acad Sci, Fujian Inst Res Struct Matter, Fujian Prov Key Lab Nanomat, Fuzhou 350002, Fujian, Peoples R China
推荐引用方式 GB/T 7714	Pan, Changchang,Chen, Yuhong,Zhang, Meiling,et al. Theoretical Study of Hydrogen on LaFeO3 (010) Surface Adsorption and Subsurface Diffusion[J]. MATERIALS,2018,11(12).
APA	Pan, Changchang,Chen, Yuhong,Zhang, Meiling,Yuan, Lihua,&Zhang, Cairong.(2018).Theoretical Study of Hydrogen on LaFeO3 (010) Surface Adsorption and Subsurface Diffusion.MATERIALS,11(12).
MLA	Pan, Changchang,et al."Theoretical Study of Hydrogen on LaFeO3 (010) Surface Adsorption and Subsurface Diffusion".MATERIALS 11.12(2018).