Density Functional Theory Study of Pd and Pt Pseudomorphic Monolayer Catalysts for Water Gas Shift

Introduction One of the great challenges of our time is the efficient and equitable consumption of fossil fuels. One of the consequences of our need to conserve our finite petroleum resources is a transition to more efficient diesel engines and lean burning gasoline engines. Associated with the switch to these lean burning engines is an increase in NOx production which results in a need to improve exhaust catalysts. Surface science studies of epitaxially grown metal layers on top of a different metal single crystal have revealed that these pseudomorphic monolayers have novel adsorption properties and therefore could potentially serve as a whole new class of catalysts[1]. Specifically, the use of pseudomorphic monolayers of Pt and Pd over other transition metals have been examined for their ability to perform in both reducing and oxidizing environments. From these calculations, it is hoped that suitable candidates are identified for replacement of monometallic Pt catalysts thereby simultaneously improving performance and reducing cost. This phase of the project will summarize work done on the optimizing the catalyst for a key step in the reduction cycle, Water Gas Shift, when CO is used as a reductant.