Theoretical study of hydrogen on LaFeO3 (010) surface adsorption and subsurface diffusion

doi:10.3390/ma11122347

CORC > 兰州理工大学 > 兰州理工大学 > 理学院

	Theoretical study of hydrogen on LaFeO3 (010) surface adsorption and subsurface diffusion
	Pan, Changchang 1,2,3; Chen, Yuhong 1,2; Zhang, Meiling 1; Yuan, Lihua 1; Zhang, Cairong 1,2
刊名	Materials
	2018-11-22
卷号	11 期号:12
关键词	Adsorption Atoms Density functional theory Diffusion Hydrogen storage Iron Lanthanum compounds Diffusion paths LaFeO3 Nearest neighbors Rotational diffusion Subsurface occupy Surface adsorption Theoretical study 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. © 2018 by the authors.
WOS研究方向	Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering ; Physics
语种	英语
出版者	MDPI AG, Postfach, Basel, CH-4005, Switzerland
WOS记录号	WOS:000456419200005
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/114742]
专题	理学院兰州理工大学
作者单位	1.School of Science, Lanzhou University of Technology, Lanzhou; 730050, China; 2.State Key Laboratory of Advanced Processing and Recycling of Non-Ferrous Metals, Lanzhou University of Technology, Lanzhou; 730050, China; 3.CAS Key Laboratory of Design and Assembly of Functional Nanostructures, Fujian Provincial Key Laboratory of Nanomaterials, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou; 350002, 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).