Catalytic Dehydrogenation of Propane over Au(I) exchanged ZSM-5: Density Functional Theory Calculations

摘要

Currently, the demand of alkenes has increased because they arenimportant starting materials for chemical industrial procedures,nespecially propene1. Generally, propene could be obtained byndehydrogenation of propane. However, the conventional steamncracking process has the problem of a high energy-consumingnprocess that also produces CO2 and deactivation of the catalyst byncoke production. Therefore, the research for alternative ways for thenproduction of propene becomes imperative. One of the alternativenways is the direct catalytic non-oxidative dehydrogenation ofnpropane over zeolitic catalysts. Transition metal supported on ZSM-5nincreases the rate of non-oxidative propane conversion and thenselectivity to unsaturated products2-7. Au+ is found to be an activenspecie for dehydrogenation of propane8. Therefore, Au(I)-exchangednZSM-5 could be considered as a new catalyst for propanendehydrogenation. In order to investigate this reaction mechanism,ntheoretical methodology can offer an understanding that has still notnbeen studied by experimental investigations. In this work, we putnforward a preliminary report of the efficiency enhancements fornpropane dehydrogenation by using Au(I)-ZSM-5 as a high-qualityncooperative catalyst using the density functional theory with the wellncalibrated M06-L functional