Inorganic Chemistry
Inorganic Chemistry
5 years ago

Mechanistic Insights into Alkane Metathesis Catalyzed by Silica-Supported Tantalum Hydrides: A DFT Study

Mechanistic Insights into Alkane Metathesis Catalyzed by Silica-Supported Tantalum Hydrides: A DFT Study
Albeiro Restrepo, Xavier Solans-Monfort, Francisco Núñez-Zarur
The alkane metathesis reaction catalyzed by silica-supported tantalum hydrides is studied and analyzed in detail using density functional theory, as well as the competitive alkane hydrogenolysis. The results suggest that the actual active species for metathesis is a tantalum alkyl alkylidene surface species while that for hydrogenolysis is the initial tantalum hydride. These results will be useful in the future development of active catalytic systems.

Publisher URL: http://dx.doi.org/10.1021/acs.inorgchem.7b01464

DOI: 10.1021/acs.inorgchem.7b01464

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