Mechanisms for the pyrolysis of formic acid in the gas-phase catalyzed by water dimer or formic acid itself are proposed for the first time. At the B3LYP/6-311++G(3df,3pd)//B3LYP/6-311++G(d,p) level, the barrier heights for both dehydration and decarboxylation reactions are revealed to be significantly lower than previously reported values, implying the importance of the catalytic effect of (H2O)2 and HCOOH.
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Wang et al. (2000) studied this question.
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