O-Tu-407-2 Theoretical Analysis of Methane-to-Methanol Conversion over Transition Metal Surfaces

Tuesday, June 16, 2015: 10:20 AM
407 (Lawrence Convention Center)
Jong Suk Yoo1,2, Frank Abild-Pedersen1, Felix Studt1 and Jens K. Nørskov1,2, (1)SLAC National Accelerator Laboratory, USA, (2)Stanford University, USA.
Density functional theory calculations and microkinetic modeling are used to gain insights into the energetics and kinetics of methane-to-methanol conversion over various transition metal surfaces. We also identify potentially interesting catalyst materials based on the predicted catalytic activity and selectivity trends among the transition metal surfaces.

Extended Abstracts: