A DFT study of the catalytic pyrolysis of benzaldehyde on ZnO, γ-Al2 O3 , and CaO models

Journal of Molecular Modeling
Li-Ping CuiWei Huang

Abstract

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. Graphical abstract 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.

References

Jun 15, 1992·Physical Review. B, Condensed Matter·J P Perdew, Y Wang
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Mar 30, 2011·Journal of the American Chemical Society·Arrigo CalzolariAlessandra Catellani
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