Computational Study of CO Reactivity with Nb3X Heteronuclear Clusters

Matthew A. Addicoat; Gregory F. Metha

doi:10.1071/CH08269

RESEARCH ARTICLE

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Computational Study of CO Reactivity with Nb₃X Heteronuclear Clusters

Matthew A. Addicoat ^A and Gregory F. Metha ^A ^B

+ Author Affiliations

- Author Affiliations

^A Department of Chemistry, University of Adelaide, Adelaide, SA 5005, Australia.

^B Corresponding author. Email: greg.metha@adelaide.edu.au

Australian Journal of Chemistry 61(11) 854-859 https://doi.org/10.1071/CH08269
Submitted: 27 June 2008 Accepted: 3 September 2008 Published: 5 November 2008

Abstract

Density functional calculations were performed to determine the equilibrium structures, ionization potentials, and electron affinities of Nb₃X clusters (X = Na, Al, Sc, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd). Pseudo-tetrahedral geometries were preferred for all Nb₃X clusters except Nb₃Cd. The equilibrium structures and binding energies of the associatively and dissociatively bound products of the Nb₃X + CO reaction were calculated at the same level of theory. All clusters were found to thermodynamically dissociate CO. Only Nb₃Al and Nb₃Cd reduced the enthalpy of dissociation relative to Nb₄, whereas all other heteroatoms increased it.

Acknowledgement

The authors thank the South Australian Partnership for Advanced Computing (SAPAC) and the Australian Partnership for Advanced Computing (APAC) for computing time.

References

Computational Study of CO Reactivity with Nb3X Heteronuclear Clusters

Abstract

Acknowledgement

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Computational Study of CO Reactivity with Nb₃X Heteronuclear Clusters