First principles study of CH3 dissociation on Ni (100)

摘要：

First-principles calculations are performed to explore the CH3 dissociation on Ni(100). The CH2 species binds most strongly to the Hollow site with two C-H bonds pointing towards the neighboring surface Ni atoms. Through the calculations of local density of states and partial charge density, the C-H-Ni three-center bond is regarded as the key factor determining the CH3 adsorption. The CH3 dissociation on Ni(100) is investigated along two different reaction pathways. With zero-point energy correction considered, the energy barriers are calculated to be 0.46 and 0.54 eV.Because these barriers are much lower than that for the CH3 dissociation on Ni(111),the CH3 dehydrogenation is found to be structure-sensitive.

关键词： Density functional theory Nickel methyl methylene

作者: Yi-An Zhu Xing-Gui Zhou De Chen Wei-Kang Yuan

作者单位: UNILAB, State Key Laboratory of Chemical Reaction Engineering, East China University of Science and Department of Chemical Engineering, Norwegian University of Science and Technology (NTNU), N-7491, T

会议类型: 国际会议

会议名称: The 12th Asian Pacific Confederation of Chemical Engineering Congress(第十二届亚太化工联盟大会暨化工展览会)

会议地点: 大连

会议语种:英文

在线出版日期: 2008-08-04（万方平台首次上网日期，不代表论文的发表时间）