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RESEARCH PRODUCT
Cluster calculations for H2dissociation on Cu and Ni
Tapio T. RantalaRisto M. NieminenRisto M. Nieminensubject
Materials scienceQuantitative Biology::Neurons and CognitionHydrogenchemistry.chemical_elementCondensed Matter PhysicsPotential energyAtomic and Molecular Physics and OpticsDissociation (chemistry)Condensed Matter::Materials ScienceAdsorptionPhysisorptionTransition metalchemistryChemisorptionPhysics::Atomic and Molecular ClustersCluster (physics)Physical chemistryMathematical Physicsdescription
Self-consistent cluster calculations have been carried out for hydrogen dissociation on Cu and Ni clusters using local-density theory and the LCAO-DVM expansion. We find physisorption, chemisorption and dissociation minima in the resulting two-dimensional potential energy surfaces, and for the Ni cluster, also an indication of the associative molecular chemisorption state. For Cu we find a considerable barrier at the seam separating the molecular chemisorption and dissociative minima. The analysis of one-electron levels supports the picture of Harris and Andersson that the s to d conversion present on Ni surfaces does not similarly lower the barrier on Cu surface.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1988-01-01 | Physica Scripta |