A DFT study of synthesis of acetic acid from methane and carbon dioxide

作者：Wang JG; Liu CJ^*; Zhang YP; Eliasson B

来源：Chemical Physics Letters, 2003, 368(3-4): 313-318.

DOI：10.1016/S0009-2614(02)01866-3

We have previously reported an experimental investigation on synthesis of acetic acid directly from CH4 and CO2 via dielectric-barrier discharge. In this work, a DFT study was conducted using three hybrid DFT methods in order to understand the mechanism of such direct synthesis. It suggests that the synthesis is via two pathways with CO2 and CO as key intermediates. The energy requirement with CO2- pathway is much less than that with CO. The methyl radical formation and the dissociation of CO2 are two limiting steps for the synthesis of acetic acid directly from CH4 and CO2.

• 出版日期2003-1-17
• 单位天津大学