Computational investigation on the catalytic activity of $ Rh_{6} $ and $ Rh_{4} %$ Ru_{2} $ clusters towards methanol activation
Abstract 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 intermedia...
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| Autor*in: |
Ghatak, Kamalika [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2014 |
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| Schlagwörter: |
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| Anmerkung: |
© Springer-Verlag Berlin Heidelberg 2014 |
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| Übergeordnetes Werk: |
Enthalten in: Theoretical chemistry accounts - Berlin : Springer, 1962, 134(2014), 1 vom: 05. Dez. |
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| Übergeordnetes Werk: |
volume:134 ; year:2014 ; number:1 ; day:05 ; month:12 |
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| DOI / URN: |
10.1007/s00214-014-1597-z |
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SPR002071614 |
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| 100 | 1 | |a Ghatak, Kamalika |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a Computational investigation on the catalytic activity of $ Rh_{6} $ and $ Rh_{4} %$ Ru_{2} $ clusters towards methanol activation |
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| 520 | |a Abstract 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. | ||
| 650 | 4 | |a Methanol Activation |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Density Functional Theory (DFT) |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Rhodium Clusters |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Doping |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Bimetallic Clusters |7 (dpeaa)DE-He213 | |
| 700 | 1 | |a Sengupta, Turbasu |4 aut | |
| 700 | 1 | |a Krishnamurty, Sailaja |4 aut | |
| 700 | 1 | |a Pal, Sourav |4 aut | |
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10.1007/s00214-014-1597-z doi (DE-627)SPR002071614 (SPR)s00214-014-1597-z-e DE-627 ger DE-627 rakwb eng Ghatak, Kamalika verfasserin aut Computational investigation on the catalytic activity of $ Rh_{6} $ and $ Rh_{4} %$ Ru_{2} $ clusters towards methanol activation 2014 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer-Verlag Berlin Heidelberg 2014 Abstract 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. Methanol Activation (dpeaa)DE-He213 Density Functional Theory (DFT) (dpeaa)DE-He213 Rhodium Clusters (dpeaa)DE-He213 Doping (dpeaa)DE-He213 Bimetallic Clusters (dpeaa)DE-He213 Sengupta, Turbasu aut Krishnamurty, Sailaja aut Pal, Sourav aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 134(2014), 1 vom: 05. Dez. (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:134 year:2014 number:1 day:05 month:12 https://dx.doi.org/10.1007/s00214-014-1597-z lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 134 2014 1 05 12 |
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10.1007/s00214-014-1597-z doi (DE-627)SPR002071614 (SPR)s00214-014-1597-z-e DE-627 ger DE-627 rakwb eng Ghatak, Kamalika verfasserin aut Computational investigation on the catalytic activity of $ Rh_{6} $ and $ Rh_{4} %$ Ru_{2} $ clusters towards methanol activation 2014 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer-Verlag Berlin Heidelberg 2014 Abstract 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. Methanol Activation (dpeaa)DE-He213 Density Functional Theory (DFT) (dpeaa)DE-He213 Rhodium Clusters (dpeaa)DE-He213 Doping (dpeaa)DE-He213 Bimetallic Clusters (dpeaa)DE-He213 Sengupta, Turbasu aut Krishnamurty, Sailaja aut Pal, Sourav aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 134(2014), 1 vom: 05. Dez. (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:134 year:2014 number:1 day:05 month:12 https://dx.doi.org/10.1007/s00214-014-1597-z lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 134 2014 1 05 12 |
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10.1007/s00214-014-1597-z doi (DE-627)SPR002071614 (SPR)s00214-014-1597-z-e DE-627 ger DE-627 rakwb eng Ghatak, Kamalika verfasserin aut Computational investigation on the catalytic activity of $ Rh_{6} $ and $ Rh_{4} %$ Ru_{2} $ clusters towards methanol activation 2014 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer-Verlag Berlin Heidelberg 2014 Abstract 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. Methanol Activation (dpeaa)DE-He213 Density Functional Theory (DFT) (dpeaa)DE-He213 Rhodium Clusters (dpeaa)DE-He213 Doping (dpeaa)DE-He213 Bimetallic Clusters (dpeaa)DE-He213 Sengupta, Turbasu aut Krishnamurty, Sailaja aut Pal, Sourav aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 134(2014), 1 vom: 05. Dez. (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:134 year:2014 number:1 day:05 month:12 https://dx.doi.org/10.1007/s00214-014-1597-z lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 134 2014 1 05 12 |
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10.1007/s00214-014-1597-z doi (DE-627)SPR002071614 (SPR)s00214-014-1597-z-e DE-627 ger DE-627 rakwb eng Ghatak, Kamalika verfasserin aut Computational investigation on the catalytic activity of $ Rh_{6} $ and $ Rh_{4} %$ Ru_{2} $ clusters towards methanol activation 2014 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer-Verlag Berlin Heidelberg 2014 Abstract 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. Methanol Activation (dpeaa)DE-He213 Density Functional Theory (DFT) (dpeaa)DE-He213 Rhodium Clusters (dpeaa)DE-He213 Doping (dpeaa)DE-He213 Bimetallic Clusters (dpeaa)DE-He213 Sengupta, Turbasu aut Krishnamurty, Sailaja aut Pal, Sourav aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 134(2014), 1 vom: 05. Dez. (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:134 year:2014 number:1 day:05 month:12 https://dx.doi.org/10.1007/s00214-014-1597-z lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 134 2014 1 05 12 |
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10.1007/s00214-014-1597-z doi (DE-627)SPR002071614 (SPR)s00214-014-1597-z-e DE-627 ger DE-627 rakwb eng Ghatak, Kamalika verfasserin aut Computational investigation on the catalytic activity of $ Rh_{6} $ and $ Rh_{4} %$ Ru_{2} $ clusters towards methanol activation 2014 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer-Verlag Berlin Heidelberg 2014 Abstract 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. Methanol Activation (dpeaa)DE-He213 Density Functional Theory (DFT) (dpeaa)DE-He213 Rhodium Clusters (dpeaa)DE-He213 Doping (dpeaa)DE-He213 Bimetallic Clusters (dpeaa)DE-He213 Sengupta, Turbasu aut Krishnamurty, Sailaja aut Pal, Sourav aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 134(2014), 1 vom: 05. Dez. (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:134 year:2014 number:1 day:05 month:12 https://dx.doi.org/10.1007/s00214-014-1597-z lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 134 2014 1 05 12 |
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Enthalten in Theoretical chemistry accounts 134(2014), 1 vom: 05. Dez. volume:134 year:2014 number:1 day:05 month:12 |
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Ghatak, Kamalika @@aut@@ Sengupta, Turbasu @@aut@@ Krishnamurty, Sailaja @@aut@@ Pal, Sourav @@aut@@ |
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| author |
Ghatak, Kamalika |
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Ghatak, Kamalika misc Methanol Activation misc Density Functional Theory (DFT) misc Rhodium Clusters misc Doping misc Bimetallic Clusters Computational investigation on the catalytic activity of $ Rh_{6} $ and $ Rh_{4} %$ Ru_{2} $ clusters towards methanol activation |
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Computational investigation on the catalytic activity of $ Rh_{6} $ and $ Rh_{4} %$ Ru_{2} $ clusters towards methanol activation Methanol Activation (dpeaa)DE-He213 Density Functional Theory (DFT) (dpeaa)DE-He213 Rhodium Clusters (dpeaa)DE-He213 Doping (dpeaa)DE-He213 Bimetallic Clusters (dpeaa)DE-He213 |
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Computational investigation on the catalytic activity of $ Rh_{6} $ and $ Rh_{4} %$ Ru_{2} $ clusters towards methanol activation |
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Computational investigation on the catalytic activity of $ Rh_{6} $ and $ Rh_{4} %$ Ru_{2} $ clusters towards methanol activation |
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Ghatak, Kamalika Sengupta, Turbasu Krishnamurty, Sailaja Pal, Sourav |
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computational investigation on the catalytic activity of $ rh_{6} $ and $ rh_{4} %$ ru_{2} $ clusters towards methanol activation |
| title_auth |
Computational investigation on the catalytic activity of $ Rh_{6} $ and $ Rh_{4} %$ Ru_{2} $ clusters towards methanol activation |
| abstract |
Abstract 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. © Springer-Verlag Berlin Heidelberg 2014 |
| abstractGer |
Abstract 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. © Springer-Verlag Berlin Heidelberg 2014 |
| abstract_unstemmed |
Abstract 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. © Springer-Verlag Berlin Heidelberg 2014 |
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Computational investigation on the catalytic activity of $ Rh_{6} $ and $ Rh_{4} %$ Ru_{2} $ clusters towards methanol activation |
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Sengupta, Turbasu Krishnamurty, Sailaja Pal, Sourav |
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|
| score |
7.4006147 |