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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: E_a(CoO) <E_a(Co₃O₄) <E_a(no catalyst) <E_a(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.