The mechanism of formic acid dissociation in sub and supercritical water was studied. The quantum mechanical calculations of the formic acid and water molecular clusters were combined with molecular dynamics and Monte Carlo calculation based on QM-MM and MM methods. Evidence was obtained that the decarboxylation occurs through two-water-molecular-coordinated structure, although the cis-formic acid is mostly one-water-molecular coordinated, in both subcritical and supercritical water.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry