(63r) Density Functional Theory Analysis of Methane Dehydrogenation On Platinum Nanoclusters for Liquid Fuels Production

Methane has proven itself to be a useful precursor for the production of liquid fuels and other value-added chemicals through the Fischer-Tropsch process, but currently its potential is limited since it appears to be too energetically stable to undergo direct conversion to higher hydrocarbons and other liquid fuels. It is believed that more technologically advanced nanoscale catalysts may facilitate more economical and direct methods of production. In this study, the physisorption of methane on a 20-atom tetrahedral platinum nanocluster, and the chemisorption of dehydrogenated methane derivatives have been modeled using density functional theory. These calculations provide a strong base for computing the reaction pathway, using the nudged elastic band and related methods, for catalytic methane dehydrogenation on Pt nanoclusters. Furthermore, the nanoparticle structure, composition and placement on a metal oxide support may be varied to design catalysts with improved yield, selectivity, and stability for the direct synthesis of liquid fuels from methane.