Evaluation of Major Product Distribution Using Experimental‐Theoretical Comparative Studies on Toluene and Ethylbenzene Ethylation over Catalysts Zeolite MCM‐22 and Modified MCM‐22.

The activity of zeolite MCM‐22 and modified MCM‐22 catalyst were tested in the vapor phase alkylation of toluene and ethylbenzene by ethanol to investigate the influence of thermodynamic parameters, reaction temperature, and the molar ratio of toluene and ethylbenzene to ethanol. The reactions were evaluated with experimental and theoretical approaches. The catalysts were characterized by XRD, FE‐SEM, TGA, N2‐adsorption, and NH3 & Py‐TPD analyses. The superior catalytic performance of modified MCM‐22 was observed in ethylation of ethylbenzene and ethylation of toluene. The catalytic performance indicates that zeolite MCM‐22 retained shape selectivity resulting into para‐selectivity, while modified MCM‐22 possessed more mesopores and increased accessibility to the acid sites thereby increasing conversion of ethylbenzene. The catalytic vapor phase alkylation reaction of toluene and ethylbenzene with ethanol was carried out in a continuous fixed‐bed down‐flow reactor at atmospheric pressure and at various temperature range to investigate activity and desired product distribution over MCM‐22 and modified MCM‐22. The experimental flow of desired products further was predicted with thermodynamic results from Gaussian09 computational study. Experimental results of alkylation reaction are compared with computational data to correlate selectivity of isomers over MCM‐22 and modified‐MCM‐22. [ABSTRACT FROM AUTHOR]