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刘昌俊
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期刊论文
A DFT study of synthesis of acetic acid from methane and carbon dioxide
Chemical Physics Letters 368(2003)313-318，-0001，（）：
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 CO 2 and CO as key intermediates. The energy requirement with CO 2 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.
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