Abstract
We use first-principles calculations to study the formation of Pt nanorafts and their oxygen reduction reaction (ORR) catalytic activity on Mo2C. Due to the high Pt binding energy on C atoms, Pt forms sheet-like structures on the Mo2C surface instead of agglomerating into particles. We find that the disordered Mo2C surface carbon arrangement limits the Pt sheet growth, leading to the formation of 4-6 atom Pt nanorafts. The O-O repulsion between the O atoms on the Mo2C and O adsorbate enhances the ORR activity by weakening the O adsorption energy. We find a significant change from the usual scaling of the energies of the intermediates in the ORR pathway and a strong interaction between the nanoraft and water that lead to a high activity of the Pt nanorafts. Fundamentally, our work demonstrates that the activity of metal catalysts can be strongly affected by manipulation of the atomic arrangement of the supporting carbide surface.
| Original language | English |
|---|---|
| Pages (from-to) | 2229-2234 |
| Number of pages | 6 |
| Journal | Journal of Physical Chemistry Letters |
| Volume | 9 |
| Issue number | 9 |
| DOIs | |
| State | Published - 3 May 2018 |
Bibliographical note
Publisher Copyright:© Copyright 2018 American Chemical Society.
Funding
The authors wish to thank the Israel Fuel Cell Consortium (IFCC) of the Israel National Research Center for Electrochemical Propulsion (INREP) for funding this work under a contract by the Israeli Committee for Higher Education and the Israel Prime Minister’s Offices’ Fuel Choices and Smart Mobility Initiative. L.E. would also like to thank the Israeli Ministry of Energy for partially funding this work (Grant No. 216-11-046).
| Funders | Funder number |
|---|---|
| Israel Fuel Cell Consortium | |
| Israeli Committee for Higher Education | |
| Israel National Research Center for Electrochemical Propulsion | |
| Ministry of Energy, Israel | 216-11-046 |