| AVS 61st International Symposium & Exhibition | |
| Energy Frontiers Focus Topic | Tuesday Sessions |
| Session EN+AS+EM+SE-TuM |
| Session: | Fuel Formation and Thermal Transport |
| Presenter: | Liang Cao, Johns Hopkins University |
| Authors: | L. Cao, Johns Hopkins University T. Mueller, Johns Hopkins University |
| Correspondent: | Click to Email |
A cluster expansion approach based on ab-initio calculations has been used to investigate the relationship between surface structures of Pt3Ni(111) alloy catalysts and their catalytic activity. With this approach, we build a direct bridge between the atomic structure and catalytic properties of Pt-Ni alloy system at a variety of compositions and chemical environments. The equilibrium near-surface structures are presented as a function of O2 partial pressure and the chemical potential difference between Ni and Pt. We discuss the relative importance of strain, ligand, and ensemble effects in determining catalytic activity, and demonstrate how ensemble effects can be leveraged to rationally design alloy surfaces with optimal ORR activity by searching for surfaces with targeted oxygen binding energy.