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Chemisorption of molecular oxygen on Cu(1 0 0): a Hartree–Fock and density functional study
- Source :
- Recercat. Dipósit de la Recerca de Catalunya, instname, UPCommons. Portal del coneixement obert de la UPC, Universitat Politècnica de Catalunya (UPC)
- Publication Year :
- 2001
- Publisher :
- Elsevier BV, 2001.
-
Abstract
- The interaction of molecular oxygen with the Cu(1 0 0) surface has been studied by using both Hartree–Fock and density functional methods in the framework of the cluster model approach. In this study, we have used the Cu8(6,2) cluster in order to simulate the O2 molecular adsorption on different high symmetry chemisorption sites (top–top, bridge–fourfold, bridge–top, fourfold–fourfold) on the Cu(1 0 0) surface. High level non-local density functional (NLSD) computations indicate that the more stable chemisorption site is the bridge–bridge followed by the top–top, bridge–top and bridge–fourfold ones. The calculated 1s O XPS shifts are in good agreement with the experimental indications.
- Subjects :
- Chemistry
Process Chemistry and Technology
Hartree–Fock method
Chemisorption
chemistry.chemical_element
Oxygen
Absorció (Físico-química)
Catalysis
Adsorption
Transition metal
X-ray photoelectron spectroscopy
Computational chemistry
Cluster (physics)
Physical chemistry
Physical and Theoretical Chemistry
Enginyeria química::Química física [Àrees temàtiques de la UPC]
Density functionals
Subjects
Details
- ISSN :
- 13811169
- Volume :
- 167
- Database :
- OpenAIRE
- Journal :
- Journal of Molecular Catalysis A: Chemical
- Accession number :
- edsair.doi.dedup.....1695a2b5995ca59b371946a0e564457c