O-Th-408-5 Catalyst/Support Interactions Between Pt Nanoparticles and Amorphous Silica Using Density Functional Theory

Thursday, June 18, 2015: 10:20 AM
408-410 (Lawrence Convention Center)
Christopher Ewing1,2, Michael Hartmann1, Daniel Lambrecht1,2, Götz Veser3, Joseph McCarthy1 and Karl Johnson1,2,3, (1)University of Pittsburgh, USA, (2)Pittsburgh Quantum Institute, USA, (3)National Energy Technology Laboratory, USA.
A first principles approach to realistically simulating nanoparticles supported on amorphous materials is developed, by combining discrete element method and density functional theory. Results reveal how catalyst-support interactions affect the physicochemical properties of Pt/silica catalysts as a function of nanoparticle size. Our methodology is transferable to other supported catalyst systems.

Extended Abstracts:

See more of: Modeling other catalyst properties
See more of: Catalyst Modelling and Simulation
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