Cu-modified analcime as a catalyst for oxidation of benzyl alcohol: Experimental and theoretical

Cu modified analcime was synthesized through hydrothermal method and used as a catalyst in the oxidation of benzyl alcohol. The modified analcime has been characterized by XRD powder, EDX and diffuse reflectance UV–Vis spectroscopy (DRS). The effects of different mole ratios of copper modified analcime as oxidant in the presence of several solvents have been investigated. For the investigation of solvent effect on the conversion of benzyl alcohol to benzaldehyde, solvation energy of benzaldehyde and benzyl alcohol and the distance of O–H bond in benzyl alcohol were calculated with Hartree–Fock method. In addition, the predicted correlation between calculated parameters and conversion of benzyl alcohol was performed by stepwise model. Linear regression suggested an equation with r2 = 0.99 between solvation energy of benzaldehyde and the conversion. Theoretical results had a good accordance with the experimental outcomes. Indeed, using theoretical data could be economic and a fast approach to achieve the optimized experimental results.

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► Using Cu modified analcime in catalysis reactions as a heterogeneous catalyst.
► Calculation of effective parameters by HF method and regression model.
► Development of logistics method for reducing time and unnecessary experiments.