Catalysts in commercial proton exchange membrane fuel cells must be optimized for activity and cost, but improvements are hampered for Pt nanoparticles by low activity resulting from extensive OH adsorption. A model system clearly elucidating the impact of OH coverage on Pt nanoparticles was therefore developed. Using first principles calculations, free energies due to changing OH coverage in the oxygen reduction reaction were predicted as functions of electrode potential and local surface structure. Free energy contour plots that considered surface OH coverage were developed. Therefrom, we theoretically predicted the optimum range of operating potentials, yielding design guidelines for catalytic surfaces.
Bibliographical noteFunding Information:
This research was supported by the Nano Material Technology Development Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education, Science, and Technology (No. 2013043467 ). This work was also supported by the Supercomputing Center at the Korea Institute of Science and Technology Information , with supercomputing resources including technical support ( KSC-2012-C2-08 ).
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry