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- W2017340925 abstract "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." @default.
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- W2017340925 modified "2023-10-16" @default.
- W2017340925 title "Cluster calculations for H<sub>2</sub>dissociation on Cu and Ni" @default.
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- W2017340925 doi "https://doi.org/10.1088/0031-8949/37/1/020" @default.
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