DFT Study of Oxygen Reduction Reaction on Pt-Zr Catalysts
We used DFT calculations to study the origins of the better ORR performance and greater stability of Pt-Zr catalysts. To accurately evaluate the activity of Pt-Zr catalysts, we examined binding energies of ORR intermediates and reaction energy barriers for ORR steps both in gas phase and solution. Based on the results obtained, ORR mechanisms on Pt-Zr catalysts will be considered and compared to pure Pt and Pt alloys. Some related experimental results will be discussed as well.
Acknowledgement. This work is financially supported by the National Science Foundation (grant CBET-1067848).
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