Current status of ab initio quantum chemistry study for oxygen electroreduction on fuel cell catalysts

Download
  1. (PDF, 400 KB)
  2. Get@NRC: Current status of ab initio quantum chemistry study for oxygen electroreduction on fuel cell catalysts (Opens in a new window)
DOIResolve DOI: http://doi.org/10.1016/j.electacta.2005.07.006
AuthorSearch for: ; Search for: ; Search for: ; Search for: ; Search for:
TypeArticle
Journal titleElectrochimica Acta
Volume51
Pages19051916; # of pages: 11
SubjectOxygen electroreduction reaction mechanism; Fuel cell catalyst; Adsorption; DFT; Ab initio quantum theory
AbstractRecent progress in the ab initio quantum chemistry study of cathode oxygen reduction on fuel cell catalysts is reviewed with emphasis on density functional theory and ab initio molecular dynamics methods. The capabilities of these methods are illustrated using examples of oxygen adsorption on transition metals and alloys, and the reduction mechanism. Ab initio studies can calculate adsorption geometry, energy, the dissociation energy barrier, reversible potential, activation energy, and potential dependant properties for elementary electron transfer steps. Even though ab initio study in this field is still at an early stage, it has already demonstrated its predictive ability in the trend of adsorption energy on transition metals and alloys, and illustrated its potential in identifying better electrocatalysts.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada; NRC Institute for Fuel Cell Innovation
Peer reviewedYes
NPARC number17101715
Export citationExport as RIS
Report a correctionReport a correction
Record identifier50f38c34-625d-4abe-a6b7-4fa61fa839e8
Record created2011-03-09
Record modified2016-05-09
Bookmark and share
  • Share this page with Facebook (Opens in a new window)
  • Share this page with Twitter (Opens in a new window)
  • Share this page with Google+ (Opens in a new window)
  • Share this page with Delicious (Opens in a new window)