title: Selective oxidation of styrene on an oxygen-adsorbed Au(111): A density functional theory study.
abstract: The reaction mechanism for the styrene selective oxidation on the oxygen preadsorbed Au(111) surface has been studied by the density functional theory calculation with the periodic slab model. The calculated results showed that the process of reaction includes two steps: forming the oxametallacycle intermediate (OMME) and then producing the products. It was found that the second step, from OMME to product is the rate-controlling step, which is similar to ethylene selective oxidation on Ag. Importantly, the present density-functional-theory calculation results suggested that the mechanism via the OMME (2) (i.e. the preadsorbed atomic oxygen bound to the CH2 group involved in C6H5--CH=CH2) to produce styrene epoxide is kinetically favored than that of OMME (1).
authors.affiliation: College of Chemistry and Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024, People's Republic of China.
authors.forename: Li-Qin
authors.initials: LQ
authors.lastname: Xue
authors.forename: Xian-Yong
authors.initials: XY
authors.lastname: Pang
authors.forename: Gui-Chang
authors.initials: GC
authors.lastname: Wang
mesh_terms: D000327:Adsorption; D003198:Computer Simulation; D006046:Gold / Q000737:chemistry*; D008956:Models, Chemical; D015394:Molecular Structure; D010084:Oxidation-Reduction; D010100:Oxygen / Q000737:chemistry*; D011789:Quantum Theory; D020058:Styrene / Q000737:chemistry*; D013499:Surface Properties
chemical_list: D020058:Styrene; D006046:Gold; D010100:Oxygen