A first-principles study on the role of hydrogen in early stage of graphene growth during the CH4 dissociation on Cu(111) and Ni(111) surfaces

	A first-principles study on the role of hydrogen in early stage of graphene growth during the CH4 dissociation on Cu(111) and Ni(111) surfaces
	Li, Kai ; He, Chaozheng ; Jiao, Menggai ; Wang,Ying ; Wu,Zhijian
刊名	carbon
	2014
卷号	74 期号:10 页码:255-265
关键词	MOLECULAR-DYNAMICS SIMULATION TOTAL-ENERGY CALCULATIONS AUGMENTED-WAVE METHOD CATALYTIC-HYDROGENATION DEFECTIVE GRAPHENE HIGH-QUALITY BASIS-SET COPPER CVD TRANSITION
通讯作者	wang,y
英文摘要	the influence of hydrogen for ch4 dissociation on cu(1 1 1) and ni(1 1 1) surfaces has been investigated by using the density functional theory. the two possible reactions, i.e. h-abstraction reaction (chx + h -> chx-1 + h-2) and direct dehydrogenation reaction (chx + h -> chx-1 + 2h), are studied. our results show that h-abstraction reaction has higher energy barrier than direct dehydrogenation reaction on cu(1 11), while for ni(1 1 1), only. the direct dehydrogenation reaction is observed. the microkinetic analysis supports that h-abstraction reaction is less competitive than the direct dehydrogenation reaction at broad coverage of h atom on cu(1 1 1) surface. the major intermediate changes from ch to ch3 on cu(1 1 1) and ni(1 1 1) with the increase of h-2 partial pressure. furthermore, the behavior of free c atoms on both clean and h pre-adsorbed metal surfaces is discussed. the adsorbed h atom hinders the polymerization of the c atoms on cu(1 1 1), resulting in sufficient time for c relaxed to the most stable site and further lead to a prefect graphene pattern formation, while h atom has little effect on such process for ni(1 1 1). (c) 2014 elsevier ltd. all rights reserved.
收录类别	SCI
语种	英语
WOS记录号	WOS:000336339400027
内容类型	期刊论文
源URL	[http://ir.ciac.jl.cn/handle/322003/51067]
专题	长春应用化学研究所_长春应用化学研究所知识产出_期刊论文
推荐引用方式 GB/T 7714	Li, Kai,He, Chaozheng,Jiao, Menggai,et al. A first-principles study on the role of hydrogen in early stage of graphene growth during the CH4 dissociation on Cu(111) and Ni(111) surfaces[J]. carbon,2014,74(10):255-265.
APA	Li, Kai,He, Chaozheng,Jiao, Menggai,Wang,Ying,&Wu,Zhijian.(2014).A first-principles study on the role of hydrogen in early stage of graphene growth during the CH4 dissociation on Cu(111) and Ni(111) surfaces.carbon,74(10),255-265.
MLA	Li, Kai,et al."A first-principles study on the role of hydrogen in early stage of graphene growth during the CH4 dissociation on Cu(111) and Ni(111) surfaces".carbon 74.10(2014):255-265.