A Computational Study on the Decomposition of Formic Acid Catalyzed by (H2O)x, x = 0−3: Comparison of the Gas-Phase and Aqueous-Phase Results
Citations Over TimeTop 17% of 2008 papers
Abstract
The mechanisms for the water-catalyzed decomposition of formic acid in the gas phase and aqueous phase have been studied by the high-level G2M method. Water plays an important role in the reduction of activation energies on both dehydration and decarboxylation. It was found that the dehydration is the main channel in the gas phase without any water, while the decarboxylation becomes the dominant one with water catalyzed in the gas phase and aqueous phase. The kinetics has been studied by the microcanonical RRKM in the temperature range of 200-2000 K. The predicted rate constant for the (H 2O) 3-catalyzed decarboxylation in the aqueous phase is in good agreement with the experimental data. The calculated CO 2/CO ratio is 200-74 between 600-700 K and 178-303 atm, which is consistent with the average ratio of 121 measured experimentally by Yu and Savage (ref 3).
Related Papers
- → Dehydration and hydration behavior of metal-salt-modified materials for chemical heat pumps(2011)81 cited
- → Stabilising Ni catalysts for the dehydration–decarboxylation–hydrogenation of citric acid to methylsuccinic acid(2017)16 cited
- → Studies in decarboxylation. Part 12. A concerted mechanism for the gas-phase pyrolysis of cyclopropylacetic acids(1979)2 cited
- Sigmatropic Hydrogen Rearrangements in the Gas-Phase Decarboxylation and Isomerization of But-3-enoic Acid(1984)
- → Gas Phase Dehydration of Isoamylalcohol on Alumina Catalyst(1968)