Computational investigation on the catalytic activity of Rh6 and Rh4Ru2 clusters towards methanol activation
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| 008 | 210128e20150101xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1007/s00214-014-1597-z |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-014-1597-z | ||
| 245 | 0 | 0 | |a Computational investigation on the catalytic activity of Rh6 and Rh4Ru2 clusters towards methanol activation |h [Elektronische Daten] |c [Kamalika Ghatak, Turbasu Sengupta, Sailaja Krishnamurty, Sourav Pal] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2014 | ||
| 690 | 7 | |a Methanol Activation |2 nationallicence | |
| 690 | 7 | |a Density Functional Theory (DFT) |2 nationallicence | |
| 690 | 7 | |a Rhodium Clusters |2 nationallicence | |
| 690 | 7 | |a Doping |2 nationallicence | |
| 690 | 7 | |a Bimetallic Clusters |2 nationallicence | |
| 700 | 1 | |a Ghatak |D Kamalika |u Physical Chemistry Division, CSIR-National Chemical Laboratory, 411008, Pune, India |4 aut | |
| 700 | 1 | |a Sengupta |D Turbasu |u Physical Chemistry Division, CSIR-National Chemical Laboratory, 411008, Pune, India |4 aut | |
| 700 | 1 | |a Krishnamurty |D Sailaja |u Functional Materials Division, CSIR-Central Electrochemical Research Institute, 630006, Karaikudi, India |4 aut | |
| 700 | 1 | |a Pal |D Sourav |u Physical Chemistry Division, CSIR-National Chemical Laboratory, 411008, Pune, India |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/1(2015-01-01), 1-11 |x 1432-881X |q 134:1<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-014-1597-z |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-014-1597-z |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Ghatak |D Kamalika |u Physical Chemistry Division, CSIR-National Chemical Laboratory, 411008, Pune, India |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Sengupta |D Turbasu |u Physical Chemistry Division, CSIR-National Chemical Laboratory, 411008, Pune, India |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Krishnamurty |D Sailaja |u Functional Materials Division, CSIR-Central Electrochemical Research Institute, 630006, Karaikudi, India |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Pal |D Sourav |u Physical Chemistry Division, CSIR-National Chemical Laboratory, 411008, Pune, India |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/1(2015-01-01), 1-11 |x 1432-881X |q 134:1<1 |1 2015 |2 134 |o 214 | ||