The role of catalysts in the decomposition of phenoxy compounds in coal: A density functional theory study

•Catalysts decrease the energy barrier of C6H5OCH3 decomposition.•Catalysts change the reaction products of C6H5OCH3 decomposition.•The pyrolysis gas of H2 change the products on CaO catalyst.•The pyrolysis gas of H2 doesn't affect the products on ZnO and γ-Al2O3 catalysts.

The pyrolysis mechanisms of anisole (C6H5OCH3), as a coal-based model compound, on CaO, ZnO and γ-Al2O3 catalysts were studied using density functional theory (DFT). In contrast to the products of pyrolysis (C6H6, H2 and CO), the products of catalytic pyrolysis on CaO, ZnO, and γ-Al2O3 are C6H5OH and C2H4; CO, C5H6 and C2H4; and C6H5OH and C2H4, respectively. Our results indicate that CaO, ZnO and γ-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 H2 alters the products on CaO (C6H5OH and CH4), but it does not affect the products on ZnO and γ-Al2O3. In sum, these catalysts are beneficial for phenoxy compound decomposition.

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