Theoretical Insights on the C2Hy Formation Mechanism During CH4 Dissociation on Cu(100) Surface

	Theoretical Insights on the C2Hy Formation Mechanism During CH4 Dissociation on Cu(100) Surface
	Li,Kai ; He,Chaozheng ; Jiao,Menggai ; Wang,Ying ; Liu,Jingyao ; Wu,Zhijian
刊名	journal of physical chemistry c
	2014
卷号	118 期号:31 页码:17662-17669
关键词	MOLECULAR-DYNAMICS SIMULATION TOTAL-ENERGY CALCULATIONS AUGMENTED-WAVE METHOD GRAPHENE GROWTH STEP-EDGE BASIS-SET NUCLEATION CU COPPER 1ST-PRINCIPLES
通讯作者	wang,y
英文摘要	the possible c2hy (y = 2-6) formation reactions (chx + chz -> c2hy (y = x + z)) and activated second-order chx+1 + chz-1 reactions (chx + chz -> chx+1 + chz-1) during ch4 dissociation on cu(100) surface have been investigated by using the density functional theory. our results show that c2hy (y = 2, 4) formation reactions are favorable both kinetically and thermodynamically, compared with the direct dehydrogenation of ch4 (chx -> chx-1 + h) and second-order chx+1 + chz-1 reactions. the second-order chx+1 + chz-1 reactions are less competitive compared with the direct dehydrogenation of chx both dft calculations and microldnetic model demonstrate that the reaction ch + ch -> c2h2 is a major channel to produce c2h7 at a temperature of 860 degrees c, followed by ch3 + ch -> c2h4. when the h-2 influence is introduced, the major intermediate changes from ch to ch3 on cu(100) surface with the increase of h-2 partial pressure, while the coverage difference between ch and ch3 is not significant. this means that both species will have a large influence on the graphene growth mechanism.
收录类别	SCI
语种	英语
公开日期	2015-10-27
内容类型	期刊论文
源URL	[http://ir.ciac.jl.cn/handle/322003/56197]
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. Theoretical Insights on the C2Hy Formation Mechanism During CH4 Dissociation on Cu(100) Surface[J]. journal of physical chemistry c,2014,118(31):17662-17669.
APA	Li,Kai,He,Chaozheng,Jiao,Menggai,Wang,Ying,Liu,Jingyao,&Wu,Zhijian.(2014).Theoretical Insights on the C2Hy Formation Mechanism During CH4 Dissociation on Cu(100) Surface.journal of physical chemistry c,118(31),17662-17669.
MLA	Li,Kai,et al."Theoretical Insights on the C2Hy Formation Mechanism During CH4 Dissociation on Cu(100) Surface".journal of physical chemistry c 118.31(2014):17662-17669.