Theoretical Study on Influence of Cobalt Oxides Valence State Change for C6H5COOH Pyrolysis

Abstract

Benzoic acid (C6H5COOH) is selected as coal-based model compound with Co compounds (Co3O4, CoO and Co) as the catalysts, and the influence of the valence state change of the catalyst for pyrolysis process is investigated using density functional theory (DFT). DFT results shows that the highest energy barrier of C6H5COOH pyrolysis is in the following order: Ea(CoO) <Ea(Co3O4) <Ea(no catalyst) <Ea(Co). In general, Co3O4 catalyst accelerates C6H5COOH pyrolysis. Then, the catalytic activity further increases when Co3O4 is reduced to CoO. Finally, Co shows no activity for C6H5COOH pyrolysis due to the reduction of CoO to metallic Co.

Density Functional Theory (DFT) Calculations and Catalysis

“…studied the effect of Co compounds (Co 3 O 4 , CoO and Co) on coal catalytic pyrolysis using benzoic acid (C 6 H 5 COOH) as a model compound of coal. They investigated the influence of the valence state change of the catalyst for coal pyrolysis process using DFT calculations [9]. The results showed that the energy barrier of C 6 H 5 COOH pyrolysis followed in the order: Ea(CoO) < Ea(Co 3 O 4 ) < Ea(blank) < Ea(Co).…”