Multiscale modeling reveals aluminum nitride as an efficient propane dehydrogenation catalyst

Abstract

Nonoxidative propane dehydrogenation (PDH) is a promising route to meet the steadily increasing demand for propylene, an important building block in the chemical industry. Wurtzite group-IIIA metal nitrides are potential...

First-principles microkinetic modeling of partial methane oxidation over graphene-stabilized single-atom Fe-catalysts

“…First-principles-based MKM is a powerful tool to provide unbiased kinetic information on TOF, selectivity, apparent activation energy, reaction-orders, surface coverages and rate-controlling reaction steps over a variety of complicated heterogeneous catalytic systems. 42–49 The multiple reaction mechanisms determined using the DFT calculations are coupled in the MKM to examine the kinetic properties of nested catalytic cycles with a dynamic change in the Fe oxidation state. 40 Moreover, to compare with experiments, additional reaction mechanisms for the conversion of CH 4 to methyl hydroperoxide (CH 3 OOH), which is another major reaction product, 37 have been investigated with DFT and included in the kinetic modeling.…”