Catalytic Properties of Pd70Co20Mo10 and a Comparison of its Experimental and Theoretical Structure

摘要

Results obtained by computer modeling and simulation using ab-initio and molecular dynamics techniques forelucidation of structural and catalytic properties of the PdCoMo trimetallic compound are reported; a comparison of theseresults with those obtained by sputtering deposition onto a nafion membrane to be used as catalyst for a 1KW PEM fuelcell 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 directlyon a 1 KW PEM fuel cell.