Computational investigation on the catalytic activity of Rh6 and Rh4Ru2 clusters towards methanol activation

Kamalika Ghatak, Turbasu Sengupta, Sailaja Krishnamurty, Sourav Pal

Research output: Contribution to journalArticlepeer-review

10 Scopus citations


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 Rh6 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 Rh6 cluster and is smaller than the values reported for a number of other small metallic clusters.

Original languageEnglish (US)
Article number1597
JournalTheoretical Chemistry Accounts
Issue number1
StatePublished - Jan 2015
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry


  • Bimetallic Clusters
  • Density Functional Theory (DFT)
  • Doping
  • Methanol Activation
  • Rhodium Clusters


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