Catalytic effects on decomposition of formic acid in the atmosphere-A kinetic and thermochemical investigation

Gas-phase unimolecular decomposition of formic acid via (a) decarboxylation and (b) dehydration pathways is explored using density functional theory. A significant reduction in the activation energies of the decomposition pathways is noticed with the assistance of water, organic and inorganic acids as well as sulphuric acid -water complex. Dehydration is the preferred route for catalytic pathways except for the water-assistance. Cooperative effect in the sulphuric acid - water complex is proposed to be the reason behind the lowest activation barrier of this system.

Automated summary

Gas-phase unimolecular decomposition of formic acid via decarboxylation and dehydration pathways was studied using density functional theory. It was found that the activation energies of the decomposition pathways were significantly reduced with the assistance of water, organic and inorganic acids, as well as sulphuric acid-water complex. Dehydration was the preferred catalytic route, except when water was present. The cooperative effect in the sulphuric acid-water complex was proposed as the reason for the lowest activation barrier in this system.