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

doi:10.3390/ma11122347

IR > 理学院

	Theoretical study of hydrogen on LaFeO3 (010) surface adsorption and subsurface diffusion
	Pan, Changchang 1,2,3,4; Chen, Yuhong1,2 ; Zhang, Meiling1 ; Yuan, Lihua1 ; Zhang, Cairong1,2
	2018-11-22
发表期刊	Materials
ISSN	1996-1944
卷号	11 期号:12
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.
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
DOI	10.3390/ma11122347
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:000456419200005
出版者	MDPI AG, Postfach, Basel, CH-4005, Switzerland
EI入藏号	20184806159550
EI主题词	Iron compounds
EI分类号	522 Gas Fuels - 545.1 Iron - 802.3 Chemical Operations - 931.3 Atomic and Molecular Physics
来源库	Compendex
分类代码	522 Gas Fuels - 545.1 Iron - 802.3 Chemical Operations - 931.3 Atomic and Molecular Physics
引用统计	被引频次[WOS]：0 [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/114742
专题	理学院兰州理工大学
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
第一作者单位	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
通讯作者单位	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
第一作者的第一单位	理学院
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).