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February 16, 2005


Dr. Matthew Neurock
Department of Chemical Engineering and Chemistry
University of Virginia
"Computational Elucidation and Design of Reactive Nanoscale Systems"

Abstract. The atomic scale dimensions of nanoscale systems impart unique electronic properties that ultimately dictate unique chemical, physical and mechanical properties from those derived from mesoscale or bulk systems. An understanding of how these features influence the fundamental properties and the macroscopic behavior of these systems may  aid in the design of optimal nanoscale systems.  Ab initio methods and atomistic simulations have reached the stage where they can be can simulate the properties of   nanoscale systems and establish the influence of their local environment.  As such, in-silico strategies can be developed to begin to design the atomic scale structure, composition and local environment of these nanoscale systems in order to specifically tailor their performance.  The unique properties of various nanoscale systems, including metal clusters, hybrid organic/inorganic polysilsesquioxanes, heteropolyacid metal oxide structures, molecular charge carriers, and supported nanometer-sized bimetallic catalysts along with their potential applications will be described in this talk.  In addition to controlling the unique electronic properties, one can begin to selectively pattern the surface of nanoscale reaction systems in order regulate the self assembly of reactant molecules in an effort to drive specific surface reactions while inhibiting others.  This provides a framework for the atomic scale control of active catalytic surfaces.  The approach is used herein to demonstrate the unique catalytic reactivity of PdAu nanoparticles for the synthesis of functionalized olefins.   In addition to understanding and controlling the atomic structure of active sites in supported nanoparticles, the reaction environment can be just as important.  Many systems are assembled in solution media whereby the media greatly impacts the resultant properties of the nanoscale system.  Herein we examine the influence of an applied electrochemical potential along with the presence of an aqueous media on electrocatalytic properties of supported Pt surfaces.


Vanderbilt University