Abstract
The water-catalyzed mechanism for the pyrolysis of formic acid was studied by the ab initio quantum chemical calculations. The dehydration and decarboxylation reactions of formic acid occur via five- and six-member-ring hydrogen bonding complexes and transition states, respectively. The role of the water molecule is to serve as a proton relay acting simultaneously as a hydrogen-atom donor and acceptor. The corresponding potential energy surface was obtained at G2(MP2) level of theory. The large scatter in the reported experimental activation barriers for the dehydration and decarboxylation reaction of formic acid was explained reasonably.
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