The pyrolysis mechanisms of anisole (C6H5OCH3), as a coal-based model compound, on CaO, ZnO and gamma-Al2O3 catalysts were studied using density functional theory (DFT). In contrast to the products of pyrolysis (C6H6, H-2 and CO), the products of catalytic pyrolysis on CaO, ZnO, and gamma-Al2O3 are C6H5OH and C2H4; CO, C5H6 and C2H4; and C6H5OH and C2H4, respectively. Our results indicate that CaO, ZnO and gamma-Al2O3 catalysts not only decrease the energy barrier of C6H5OCH3 decomposition but also alter the pyrolysis process and the products. It is also found that the pyrolysis gas H-2 alters the products on CaO (C6H5OH and CH4), but it does not affect the products on ZnO and gamma-Al2O3. In sum, these catalysts are beneficial for phenoxy compound decomposition. (C) 2017 Elsevier B.V. All rights reserved.