Departmental Papers (MSE)

Document Type

Journal Article

Date of this Version

October 2008


The charge state of paramagnetic or nonmagnetic O2 adsorbed on a Pt(111) surface is analyzed using density functional theory. We find no significant charge transfer between Pt and the two adsorbed molecular precursors, suggesting these oxygen reduction reaction (ORR) intermediates are nearly neutral, and changes in magnetic moment come from self adjustment of O2 spin-orbital occupations. Our findings support a greatly simplified model of electrocatalyzed ORR, and also point to more subtle pictures of adsorbates or impurities interacting with crystal than literal integer charge transfers.


Copyright 2008 American Physical Society. Reprinted from Physical Review Letters, Volume 101, Article 146101, October 2008, 4 pages.
Publisher URL: 10.1103/PhysRevLett.101.146101



Date Posted: 27 October 2008

This document has been peer reviewed.