A first principles study on the dissociation and rotation processes of a single O2 molecule on the Pt(111) surface
2011 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 115, no 14, 6864-6869 p.Article in journal (Refereed) Published
Through density functional theory calculations, a detailed description on the dissociation and rotation processes of a single oxygen molecule adsorbed on the Pt(111) surface has been provided. Both dissociation and rotation reaction pathways have been identified, and some interesting phenomena related to the scanning tunneling microscopy experiments are finally explained. It is found that the prior occupation of oxygen atom on the metastable hcp-hollow site after O2 dissociation is originated from the particular structure of the intermediate state, and the low energy barrier of the O2 rotation can be attributed to an effective pathway. The experimentally observed noninteger power-law dependence of the rotation rate as a function of the current has been accurately determined by a newly developed statistical model for the inelastic electron tunneling. By considering the randomness of multielectron inelastic tunneling processes, it is found that the noninteger exponent comes from a statistical contribution of various n-electron events.
Place, publisher, year, edition, pages
American Chemical Society , 2011. Vol. 115, no 14, 6864-6869 p.
scanning tunneling microscope, density-functional theory, total-energy calculations, wave basis-set, atom-transfer, oxygen dissociation, adsorption, mechanism, switch, spectroscopy
IdentifiersURN: urn:nbn:se:kth:diva-33362DOI: 10.1021/jp200687tISI: 000289215400090ScopusID: 2-s2.0-79953766611OAI: oai:DiVA.org:kth-33362DiVA: diva2:414680
FunderSwedish Research Council