OD72 Descriptor-based analysis applied to HCN synthesis from NH3 and CH4

Friday, June 10, 2011: 9:20 AM
Ambassador Ballroom 1 (Detroit Marriott Hotel at the Renaissance Center )
Lars C. Grabow1, Felix Studt2, Frank Abild-Pedersen2, Thomas Bligaard3 and Jens K. NÝrskov2, (1)Chemical Engineering, Stanford University, Stanford, CA, (2)SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, CA, (3)Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark
We present a descriptor-based analysis of HCN synthesis that uses scaling laws to predict energy trends for stable intermediates as well as for transition states. in a straight-forward manner we can explore the dominant reaction mechanism, activity trends for NH3 conversion and the selectivity to HCN vs. N2.

Extended Abstracts: