Near neutrality of an oxygen molecule adsorbed on a Pt(111) surface. Academic Article uri icon


  • 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.

published proceedings

  • Phys Rev Lett

author list (cited authors)

  • Qi, L., Qian, X., & Li, J. u.

citation count

  • 49

complete list of authors

  • Qi, Liang||Qian, Xiaofeng||Li, Ju

publication date

  • October 2008