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Influence of chlorine coordination number on the catalytic mechanism of ruthenium chloride catalysts in the acetylene hydrochlorination reaction: a DFT study
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Zeitschriftentitel: | Physical Chemistry Chemical Physics |
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Personen und Körperschaften: | , , , |
In: | Physical Chemistry Chemical Physics, 17, 2015, 12, S. 7720-7730 |
Medientyp: | E-Article |
Sprache: | Englisch |
veröffentlicht: |
Royal Society of Chemistry (RSC)
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Schlagwörter: |
Zusammenfassung: | <p>Among Ru<sub>3</sub>Cl<sub>9</sub>, Ru<sub>3</sub>Cl<sub>7</sub>, Ru<sub>5</sub>Cl<sub>7</sub>, Ru<sub>3</sub>Cl<sub>3</sub> and Ru<sub>3</sub> catalytic models, Ru<sub>5</sub>Cl<sub>7</sub> performs best. In Ru<sub>5</sub>Cl<sub>7</sub>, the low chloride-coordinated Ru is responsible for activating reactants and adding H to C<sub>2</sub>H<sub>2</sub>, while the high coordinated is responsible for providing Cl to C<sub>2</sub>H<sub>3</sub>˙.</p> |
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Umfang: | 7720-7730 |
ISSN: |
1463-9076
1463-9084 |
DOI: | 10.1039/c5cp00231a |