AVS 66th International Symposium & Exhibition
    Surface Science Division Wednesday Sessions
       Session SS+AS+HC+OX-WeA

Invited Paper SS+AS+HC+OX-WeA1
Correlating Structure and Function for Nanoparticle Catalysts

Wednesday, October 23, 2019, 2:20 pm, Room A220-221

Session: Reactions at Alloy Surfaces and Single Atom Catalysis
Presenter: Graeme Henkelman, University of Texas at Austin
Correspondent: Click to Email
Metal nanoparticles of only 100-200 atoms are synthesized using a dendrimer encapsulation technique to facilitate a direct comparison with density functional theory (DFT) calculations in terms of both structure and catalytic function. Structural characterization is done using electron microscopy, x-ray scattering, and electrochemical methods. Combining these tools with DFT calculations is found to improve the quality of the structural models. DFT is also successfully used to predict trends between structure and composition of the nanoparticles and their catalytic function for reactions including the reduction of oxygen and selective hydrogenation. This investigation demonstrates some remarkable properties of the nanoparticles, including facile structural rearrangements and nanoscale tuning parameters which can be used to optimize catalytic rates. In this presentation I will focus on a pair of random alloy bimetallic nanoparticles which have complete different trends in hydrogenation activity as a function of composition. Pd/Au is found to be tunable as a function of composition whereas Pt/Au is not. The reason behind these different behaviors will be discussed.