Metal-surface Mediated C-C bond coupling and dissociation of alkanes

• 作 者: Zeying Cai Meizhuang Liu Limin She Xiaoli Li Jiesen Li Daoxin Yao Haiming Zhang Lifeng Chi Harald Fuchs Dingyong Zhong
• 机 构: School of Physics and Engineering & State Key Laboratory for Optoelectronic Materials and Technologi
• 出 处: 中国真空学会2014年年会
• 发表日期: 2014年6期
• 关键词: scanning tunneling microscopy density functional theory alkane C-C bond

　　Gold is considered a rather inert metal while platinum is one of the most versatile catalysts.Owing to the one-dimensional geometrical constraint,selective dehydrogenation and polymerization of linear alkanes take place on Au(110)surfaces with missing-row reconstruction1.However,the case is dramatically different on Pt(110)surfaces,which exhibit similar reconstruction as Au(110).Instead of dehydrogenative polymerization,alkanes tend to dehydrogenation and pyrolysis(C–C bond breaking)resulting in hydrocarbon fragments.Density functional theory calculations reveal that,dehydrogenation of alkanes on Au(110)surfaces is an endothermic process but further C–C coupling between alkyl intermediates is exothermic.On the contrary,due to the much stronger C–Pt bonds,dehydrogenation on Pt(110)surfaces is energetically favorable.Our results imply that a proper interaction between the surface and molecules is critical for realizing optimal catalytic effect.