435007 Ideas Old and New Applied to Non-Ideal Surface Adsorption and Reaction

Tuesday, November 10, 2015: 8:30 AM
355B (Salt Palace Convention Center)
William F. Schneider, Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, IN and Kurt Frey, Chemical and Biomolecular Engineering, University of Notre Dame, IN

Free energies of adsorption are arguably the most elementary quantities in heterogeneous catalysis. These free energies depend on the surface and adsorbate (reactant, intermediate, or product) of interest, system temperature and adsorbate coverage. The free energy represents a balance between the energetic driving force for creating bonds between an adsorbate and a surface and the entropic cost of moving an adsorbate from a fluid phase to a surface. Standard density functional theory (DFT) approaches generally begin by optimizing the location of an adsorbate on a surface, computing a binding energy, and approximating the internal, translational, and configurational contributions to the free energy. In this work we examine the reliability of standard approximations and describe easily applied improvements that give reliable free energy estimates. We describe applications to adsorption at metal surfaces and in the pores of zeolites. 

Extended Abstract: File Not Uploaded
See more of this Session: Computational Catalysis I
See more of this Group/Topical: Catalysis and Reaction Engineering Division