P-Tu-BRC-4 First-Principles TPD Simulation of Nitrogen Desorption on Ni/Pt(111) Bimetallic Catalyst

Tuesday, June 4, 2013
Ballroom C (Galt House Hotel)
Wei Guo1, Michail Stamatakis2 and Dionisios G. Vlachos1, (1)University of Delaware, USA, (2)University College London, United Kingdom.
This is the first study of first-principles KMC simulation on bimetallic catalysts that provides a conceptual platform for accounting for complex microstructure on kinetics. It illustrates the significance of metal loading and microstructure on macroscopic performance and provides insights into catalyst optimization well beyond the ammonia chemistry.

Extended Abstracts: