Associative versus dissociative binding of CO to 4d transition metal trimers: A density functional study

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Associative versus dissociative binding of CO to 4d transition metal trimers: A density functional study

Density functional calculations were performed to determine equilibrium geometrical structures, transition states and relative energies for M3 clusters (M = Nb, Mo, Tc, Ru, Rh, Pd, Ag) reacting with CO, leading to proposed reaction pathways. For the Nb3, Mo3, and Tc3 clusters, the lowest energy stru...

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Bibliographic Details
Main Authors:	Addicoat, M., Buntine, Mark, Yates, B., Metha, G.
Format:	Journal Article
Published:	Wiley 2008
Subjects:	carbon monoxide density functional theory reaction pathways associative and dissociative binding transition metal clusters
Online Access:	http://hdl.handle.net/20.500.11937/7075

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