LAUSR

The effects of alloying platinum with transition and post-transition metals on the kinetics and thermodynamics of dehydrogenation and coke formation pathways during light alkane dehydrogenation have been studied using density functional theory. Supported Pt catalysts are known to be active for light alkane dehydrogenation, but the high temperatures required by these endothermic reactions leads to significant coke formation and deactivation. A limited set of Pt alloys have been investigated experimentally previously, with decreases coke formation and deactivation. Using periodic density functional theory, we have investigated a wider range of Pt-alloy compositions, including metals from groups 7–15, to better understand the reduction in surface carbon formation and enhanced selectivity during ethane dehydrogenation. The post-transition metal alloys show the greatest ability to decrease the binding energy of carbonaceous species. At low alloy coverage (1/4 ML), these elements affect binding energies primari...