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 language | English |
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Pages (from-to) | 3931-3948 |
Number of pages | 18 |
Journal | Journal of Chemical Physics |
Volume | 120 |
Issue number | 8 |
DOIs | |
State | Published - 22 Feb 2004 |