Search

The pyrolysis mechanisms of anisole (C 6 H 5 OCH 3 ), as a coal-based model compound, on CaO, ZnO and γ-Al 2 O 3 catalysts were studied using density functional theory (DFT). In contrast to the products of pyrolysis (C 6 H 6 , H 2 and CO), the products of catalytic pyrolysis on CaO, ZnO, and γ-Al 2 O 3 are C 6 H 5 OH and C 2 H 4 ; CO, C 5 H 6 and C 2 H 4 ; and C 6 H 5 OH and C 2 H 4 , respectively. Our results indicate that CaO, ZnO and γ-Al 2 O 3 catalysts not only decrease the energy barrier of C 6 H 5 OCH 3 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 (C 6 H 5 OH and CH 4 ), but it does not affect the products on ZnO and γ-Al 2 O 3 . In sum, these catalysts are beneficial for phenoxy compound decomposition. [ABSTRACT FROM AUTHOR]

The catalytic pyrolysis pathways of carbonyl compounds in coal were systematically studied using density functional theory (DFT), with benzaldehyde (C6H5CHO) employed as a coal-based model compound and ZnO, γ-Al2O3, and CaO as catalysts. The results show that the products of both pyrolysis and catalytic pyrolysis are C6H6 and CO. However, the presence of any of the catalysts changes the reaction pathway and reduces the energy barrier, indicating that these catalysts promote C6H5CHO decomposition.The presence of catalysts changes the reaction pathway and the energy barrier decreases in the order Ea (no catalyst)> Ea (CaO)> Ea (γ-Al2O3)> Ea (ZnO), indicating that these catalysts promote C6H5CHO decomposition. [ABSTRACT FROM AUTHOR]