CO coordination at XNi4 clusters with impurities X = H, C, O. A density functional study

The Journal of Physical Chemistry. a
Petko St PetkovNotker Rösch

Abstract

We report a computational investigation of CO adsorption on small nickel clusters that contain single impurity atoms H, C, or O. At bare Ni 4 and clusters with H or O impurity, the most stable coordination of the probe molecule is on top of a Ni atom which interacts with the impurity. The CNi 4 cluster is an exception where 3-fold coordination of CO was determined to be more stable than that on top, however, by 4 kJ/mol only. Our results suggest that the heteroatoms X (X = H, C, O) affect only weakly the reactivity of the cluster with respect to CO; the binding energy of CO in the most stable complexes (CO)XNi 4 increases at most by 10% compared to the value for bare Ni 4, 194 kJ/mol. The impurity induces a small decrease of the CO infrared frequency shift for on-top coordinated CO, compared to Ni 4, because of partial oxidation of the metal moiety. A notable difference is predicted for clusters that contain a C impurity because of the different preferred coordination mode which results in a strong CO frequency red shift of approximately 300 cm (-1). The calculated characteristic CO frequency shifts may be helpful in identifying experimentally clusters with impurity atoms.

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
Jun 15, 1986·Physical Review. B, Condensed Matter·J P Perdew
Apr 28, 2001·Annual Review of Physical Chemistry·P Armentrout
Apr 3, 2003·Angewandte Chemie·Georgi N VayssilovNotker Rösch
Oct 14, 2005·Journal of the American Chemical Society·André FielickeDavid M Rayner
Oct 21, 2005·Nature·Mathew D HughesChristopher J Kiely
Apr 25, 2006·Physical Chemistry Chemical Physics : PCCP·Petko St PetkovNotker Rösch
May 30, 2006·The Journal of Chemical Physics·André FielickeDavid M Rayner
Jul 13, 2006·Proceedings of the National Academy of Sciences of the United States of America·Puru Jena, A W Castleman
Mar 29, 2007·The Journal of Physical Chemistry. a·Petko St PetkovNotker Rösch
Jun 5, 2007·Angewandte Chemie·Ingmar SwartFrank M F de Groot

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Citations

Jul 24, 2010·Journal of Computational Chemistry·Bulumoni Kalita, Ramesh C Deka
Mar 26, 2010·The Journal of Physical Chemistry. a·Natarajan Sathiyamoorthy VenkataramananYoshiyuki Kawazoe

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