| AVS 62nd International Symposium & Exhibition | |
| 2D Materials Focus Topic | Friday Sessions |
| Session 2D+EM+IS+NS+PS+SP+SS-FrM |
| Session: | Surface Chemistry of 2D Materials: Functionalization, Membranes, Sensors |
| Presenter: | Sergey Stolbov, University of Central Florida |
| Authors: | S. Stolbov, University of Central Florida M. Alcantara Ortigoza, Tuskegee University |
| Correspondent: | Click to Email |
One of the main obstacles hindering large scale practical application of hydrogen fuel cells is a prohibited cost of the Pt (or Pt-based) catalysts for the oxygen reduction reaction (ORR) on the fuel cell cathode. In this work, we consider Au-doped graphene as an alternative to Pt for facilitating ORR. Our first-principles calculations show that Au atoms incorporated into graphene di-vacancies form a thermodynamically and electrochemically stable structure. Furthermore, calculation of the binding energies of the ORR intermediates reveals that Au-C bonding makes the C atoms neighboring to Au optimally reactive for ORR. The calculated ORR free energy diagrams suggest that the Au-graphene structures have an ORR onset potential as high as that of Pt. We also demonstrate that the linear relation among the binding energy of the reaction intermediates assumed in a number of works on computational high-throughput material screening does not hold, at least for this none purely transition-metal material.