Oxygen adsorption and dissociation on Pt(111): Impact of water structure, electric field, and electrode potential

Kuan Yu Yeh, Michael John Janik

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

The sluggish oxygen reduction reaction (ORR) limits PEMFC device efficiency. Difficulties characterizing the adsorbed O2 state at the solvated, electrified interface lead to conflicting conclusions regarding the order of initial adsorption, electron transfer, proton transfer, and O-O dissociation steps. O2 adsorption strength and extent of charge transfer depend on the electrochemical environment and interfacial water structure. Despite extensive computational and experimental studies of O2 adsorption on the Pt(111) surface in UHV, solvation and potential effects on the O2-Pt(111) interaction are less well defined. We applied density functional theory methods to investigate O2 adsorption, within a bilayer water structure, under a homogeneous external electric field and under potential control using the double reference method. The O2 dissociation barrier and O2-water competitive adsorption are affected by the interfacial electric field and solvent. Constant electric field and constant electrode potential models give qualitatively different trends for O2 adsorption and dissociation.

Original languageEnglish (US)
Title of host publicationAmerican Chemical Society - 238th National Meeting and Exposition, ACS 2009, Abstracts of Scientific Papers
StatePublished - Dec 1 2009
Event238th National Meeting and Exposition of the American Chemical Society, ACS 2009 - Washington, DC, United States
Duration: Aug 16 2009Aug 20 2009

Publication series

NameACS National Meeting Book of Abstracts
ISSN (Print)0065-7727

Other

Other238th National Meeting and Exposition of the American Chemical Society, ACS 2009
CountryUnited States
CityWashington, DC
Period8/16/098/20/09

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)

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