Abstractive dissociation of oxygen over Al(111): A nonadiabatic quantum model

Gil Katz*, Ronnie Kosloff, Yehuda Zeiri

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

43 Scopus citations

Abstract

The abstractive dissociation of oxygen on the surface of aluminum metal was studied. Based on four electronically distinct potential energy surfaces characterized by the extent of charge transfer from the metal to the absorbate, a quantum dynamical model was used. It was observed that a consistent framework of the process of oxygen dissociation on a clean aluminum surface can be supplied by only a nonadiabatic framework. Adsorptive dissociation and abstractive dissociation were the final products obtained by carrying out a semiclassical molecular dynamics simulation with surface hopping which describes the back charge transfer from an oxygen atom negative ion to the surface.

Original languageEnglish
Pages (from-to)3931-3948
Number of pages18
JournalJournal of Chemical Physics
Volume120
Issue number8
DOIs
StatePublished - 22 Feb 2004

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