Eighty isolated channels are present in the array microreactor system that was coupled to a quadrupole mass spectrometer for high-throughput testing of heterogeneous catalyst libraries. The system was used to monitor the activities, selectivities, and reaction kinetics of 66 ternary Pt/Pd/In catalysts for the dehydrogenation of cyclohexane to benzene over 24 h. It was possible to screen the entire 80-channel library in less than 10 minutes (see picture).
Density functional theory (DFT) calculations were carried out in a study of the oxidation of benzene to phenol by N2O on an Fe2+-ZSM-5 cluster. The catalytic cycle has been studied on a model [Si6Al2O9H14Fe] cluster. It is found that Fe2+ is preferred over Fe1+ as a site for phenol oxidation. A high desorption value of 126.4 kJ/mol suggests that at low temperature phenol desorption is the rate limiting step on the Fe2+-ZSM-5 cluster. It competes with the N2O decomposition step. The computed activation energy for phenol desorption is in good agreement with the experimental activation energy value of 125.94 kJ/mol reported in the literature for benzene oxidation to phenol by N2O on Fe-ZSM-5.
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