The oxygen reduction reaction mechanism on Pt(111) from density functional theory calculations

Publication: Research - peer-reviewJournal article – Annual report year: 2010

View graph of relations

We study the oxygen reduction reaction (ORR) mechanism on a Pt(1 1 1) surface using density functional theory calculations We find that at low overpotentials the surface is covered with a half dissociated water layer We estimate the barrier for proton transfer to this surface and the barrier for proton transport parallel to the surface within the half dissociated water network We find both barriers to be small The only potentially dependent step is the proton transfer from water to the half dissociated water layer We find that ORR proceeds via four direct e(-) reductions without significant peroxide formation We show that the oxygen-oxygen bond breaking is dependent on the local surface environment The minimum energy pathway is constructed and we confirm that OH removal from the surface determines the overpotential
Original languageEnglish
JournalElectrochimica Acta
Publication date2010
Volume55
Issue27
Pages7975-7981
ISSN0013-4686
DOIs
StatePublished
CitationsWeb of Science® Times Cited: 91

Keywords

  • Oxygen reduction reaction, DFT, Pt, Reaction mechanism
Download as:
Download as PDF
Select render style:
APAAuthorCBEHarvardMLAStandardVancouverShortLong
PDF
Download as HTML
Select render style:
APAAuthorCBEHarvardMLAStandardVancouverShortLong
HTML
Download as Word
Select render style:
APAAuthorCBEHarvardMLAStandardVancouverShortLong
Word

ID: 5702917