@article { ISI:000349902200001,
	title = {Computational investigation on the catalytic activity of Rh-6 and Rh4Ru2 clusters towards methanol activation},
	journal = {Theoretical Chemistry Accounts },
	volume = {134},
	number = {1},
	year = {2014},
	month = {DEC},
	pages = {1597},
	publisher = {SPRINGER},
	type = {Article},
	address = {233 SPRING ST, NEW YORK, NY 10013 USA},
	abstract = {<p>Catalysis of molecular activation of small molecules through scission of strong chemical bonds is one of the major challenges faced by chemists. More specifically, activation of the strong C-H and O-H bonds of various alcohols, especially methanol, is one of the various important intermediate steps of key organic reactions. Our present work explores a suitable metal cluster catalyst towards methanol dissociation. In particular, we have examined the effect of ruthenium doping (Rh:Ru = 2:1) on the catalytic activity of Rh-6 cluster towards methanol dissociation. Density functional theory-based calculations illustrate two competitive pathways for methanol dissociation, which are via O-H and C-H bond breaking. Both the pathways are found to be energetically favourable in the presence of bimetallic and mono-metallic clusters. Importantly, energy barrier for O-H bond dissociation reduces considerably in doped cluster as compared to pure Rh-6 cluster and is smaller than the values reported for a number of other small metallic clusters.</p>},
	keywords = {Bimetallic Clusters, Density Functional Theory (DFT), Doping, Methanol Activation, Rhodium Clusters},
	issn = {1432-881X},
	doi = {10.1007/s00214-014-1597-z},
	author = {Ghatak, Kamalika and Sengupta, Turbasu and Krishnamurty, Sailaja and Pal, Sourav}
}
