Selective oxidation of styrene on an oxygen-adsorbed Au(111): A density functional theory study

✍ Scribed by Li-Qin Xue; Xian-Yong Pang; Gui-Chang Wang

• Publisher: John Wiley and Sons
• Year: 2009
• Tongue: English
• Weight: 389 KB
• Volume: 30
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.21072

✦ Synopsis

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 CH~2~ group involved in C~6~H~5~CHCH~2~) to produce styrene epoxide is kinetically favored than that of OMME (1). © 2008 Wiley Periodicals, Inc. J Comput Chem, 2009