O-Th-BRB-13 Designing Selective Catalysts for Synthesis Gas Conversion

Thursday, June 6, 2013: 2:10 PM
Ballroom B (Galt House Hotel)
Felix Studt1, Andrew J. Medford2, Burcin Temel3, Niels Christian Schjødt3, Adam C. Lausche1, Frank Abild-Pedersen1 and Jens K. Nørskov1,2, (1)SLAC National Accelerator Laboratory, USA, (2)Stanford University, USA, (3)Haldor Topsøe A/S, Denmark.
We calculated syntesis gas conversion to methane, methanol, and ethanol using density functional theory. Based on trends in adsorption and transition state energies and microkinetic modeling of theses reactions we were able to identify key properties that make a selective higher alcohol catalyst.

Extended Abstracts: