Dissociative adsorption of O2 molecules on O-precovered Fe(110) and Fe(100): Density-functional calculations
- Author(s)
- Piotr Blonski, Adam Kiejna, Juergen Hafner
- Abstract
The dissociative adsorption of O2 molecules on clean and oxygen-precovered Fe(110) and Fe(100) surfaces has been studied from first principles. For the relatively open Fe(100) surface, we find that along the most favorable reaction channel, O2 dissociation remains a nonactivated process up to almost full monolayer coverage. The differential heat of adsorption decreases only slowly with increasing oxygen precoverage. The potential energy profile for dissociation shows a dip, which is indicative of the formation of a very short-lived nonmagnetic peroxo precursor. On the close packed Fe(110) surface, the differential heat of adsorption begins to decrease already at a modest precoverage. For dissociation on a surface precovered with about 0.44 monolayer of oxygen, a low barrier begins to appear in the entrance channel. In the transition state, the incoming molecule is in a superoxo state with a magnetic moment of 1μB. Our results are discussed in relation to the electronic and magnetic properties of the partially precovered surfaces and to the available experimental results.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- University of Wrocław
- Journal
- Physical Review B
- Volume
- 77
- No. of pages
- 8
- ISSN
- 1098-0121
- DOI
- https://doi.org/10.1103/PhysRevB.77.155424
- Publication date
- 2008
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103015 Condensed matter
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/dissociative-adsorption-of-o2-molecules-on-oprecovered-fe110-and-fe100-densityfunctional-calculations(085561a8-598a-493a-ba56-007ddf5ce2b5).html