CAREER: Catalyst Design for Environmentally Friendlier Energy Production: A Concerted First-Principles and Combinatorial Methods Approach

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This project focuses on finding more suitable catalysts for fuel-cell electrodes. The theoretical portion of the work will be aimed at both oxygen reduction at the cathode and methanol oxidation at the anode. Both electric field effects and solvent effects will be taken into account. The theory can offer insights into the competition between C-H and O-H bond breaking in the methanol molecule on clean platinum single-crystal surfaces. The CO poisoning of the anode will also be addressed. Studies of CO adsorption on various alloys will be studies to determine which alloys give the lowest binding energy, and thus have the greatest potential for CO tolerance. At the cathode catalytic bond breaking of the O=O bond will be studies; subsequently, the total cathode reaction, which typically involves water formation will be investigated. A complementary combinatorial approach will be undertaken in conjunction with guidance from other faculty. The educational component involves the development of a course in computational chemistry. A program in cooperative learning will also be included through the introduction of ConceptTests developed elsewhere. This work has the potential to guide research that may result in an improved methanol fuel cell.