Non-collinear Spin Characterization of Platinum Catalyst Clusters from Computer Simulations

Abstract

Catalysts are central to many present and future technologies used in pollution control and energy conservation. The chemical mechanisms of such catalysts however remains largely unknown. A fundamental understanding of these catalytic mechanisms is imperative for optimization of their use in such technologies as in fuel cells of future cars. The Halley research group has developed a self consistent tight-binding (SCTB) code that has been shown calculate band structures, lattice coefficients, and cohesive energies of platinum catalyst clusters consistent with the most accurate and widely used first-principles simulation package, the Vienna Ab-initio Simulation Package (VASP). The ability to calculate spin structures has recently been added to the SCTB code, and its results must be must be verified against VASP calculations before further development can be made to the SCTB code. In the future, the SCTB code will allow simulated catalytic reactions to be studied on a larger scale that is allowed by first principles calculations. This research has studied the collinear and non-collinear spin structure of 13 atom platinum clusters, as calculated from first principles simulations using VASP.