Hydrogen diffusion into the subsurfaces of model metal catalysts from first principles

doi:10.1039/c6cp07830c

	Hydrogen diffusion into the subsurfaces of model metal catalysts from first principles
	Liu, Xianglin 1; Liang, Tianshui 1,4; Shen, Xiangjian 1,2,3; Li, Yuanjie 1; Gao, Jian 1; Zhang, Dandan 1
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2017-02-07
卷号	19 期号:5 页码:3557-3564
ISSN号	1463-9076
DOI	10.1039/c6cp07830c
文献子类	Article
英文摘要	Diffusion pathways of atomic hydrogen on model catalyst surfaces and into subsurfaces are of great significance in the exploration of novel catalytic hydrogenation in heterogeneous catalysis. We present in detail the diffusion pathways of hydrogen on seven different open and closed model catalyst surfaces from first principles calculations. Seven transition metal catalysts with thirteen different crystal surfaces, i.e., Co(001), Ni(100) and Ni(111), Pd(100) and (111), Pt(100) and (111), Cu(100) and (111), Ag(100) and (111) and Au(100) and (111), are taken into account. Thirteen corresponding potential energy surfaces (PESs) are constructed for modelling hydrogen diffusion on these model catalyst surfaces and into the subsurfaces by interpolating ab initio density functional theory energy points (similar to 2000 for each surface). The minimum energy diffusion pathways for hydrogen on the surfaces and into the subsurfaces are globally searched for based on PESs using a mesh method, and are in excellent agreement with those calculated from the nudged elastic band method. Furthermore, the important substrate relaxation effect can decrease the diffusion barriers for hydrogen into catalyst subsurfaces. The high reactivity of subsurface reactants mainly comes from the residual energy of subsurface hydrogen emerging from the subsurface onto the surface.
WOS关键词	TOTAL-ENERGY CALCULATIONS ; WAVE BASIS-SET ; DISSOCIATIVE ADSORPTION ; BULK HYDROGEN ; SURFACE ; CARBON ; OXYGEN ; CO ; REACTIVITY ; PALLADIUM
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000395328100015
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/169436]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者	Liang, Tianshui
作者单位	1.Zhengzhou Univ, Res Ctr Heterogeneous Catalysis & Engn, Sch Chem Engn & Energy, Zhengzhou 450001, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 3.Chinese Acad Sci, Ctr Theoret Computat Chem, Dalian Inst Chem Phys, Dalian 116023, Peoples R China 4.Zhengzhou Univ, Sch Mech & Engn Sci, Zhengzhou 450001, Peoples R China
推荐引用方式 GB/T 7714	Liu, Xianglin,Liang, Tianshui,Shen, Xiangjian,et al. Hydrogen diffusion into the subsurfaces of model metal catalysts from first principles[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2017,19(5):3557-3564.
APA	Liu, Xianglin,Liang, Tianshui,Shen, Xiangjian,Li, Yuanjie,Gao, Jian,&Zhang, Dandan.(2017).Hydrogen diffusion into the subsurfaces of model metal catalysts from first principles.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,19(5),3557-3564.
MLA	Liu, Xianglin,et al."Hydrogen diffusion into the subsurfaces of model metal catalysts from first principles".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19.5(2017):3557-3564.