Catalytic Properties of Pd70Co20Mo10 and a Comparison of its Experimen- tal and Theoretical Structure

Results obtained by computer modeling and simulation using ab-initio and molecular dynamics techniques for elucidation of structural and catalytic properties of the PdCoMo trimetallic compound are reported; a comparison of these results with those obtained by sputtering deposition onto a nafion membrane to be used as catalyst for a 1KW PEM fuel cell is made. Structure was calculated by ab-initio methods and experimentally determined by XRD and AFM techniques. Catalytic properties were calculated by ab-initio and molecular dynamics techniques, and experimentally determined directly on a 1 KW PEM fuel cell.