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Issue 17, 2014
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Dramatic reduction in the activation barrier for dinitrogen splitting using amine–borane as a hydrogen carrier: insights from the DFT study

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Abstract

DFT based mechanistic investigations on a silica surface supported Tantalum system reveal that there is a significant reduction in the free energy activation barrier for N[triple bond, length as m-dash]N bond dissociation upon using a suitable amine–borane as a hydrogenating agent as compared to that of using molecular H2 for the same purpose, which suggests that dinitrogen dissociation can be achieved in surface chemistry at much lower temperatures than those in the presently used systems.

Graphical abstract: Dramatic reduction in the activation barrier for dinitrogen splitting using amine–borane as a hydrogen carrier: insights from the DFT study

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Publication details

The article was received on 29 Oct 2013, accepted on 18 Dec 2013 and first published on 19 Dec 2013


Article type: Communication
DOI: 10.1039/C3CC48285E
Citation: Chem. Commun., 2014,50, 2187-2189
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    Dramatic reduction in the activation barrier for dinitrogen splitting using amine–borane as a hydrogen carrier: insights from the DFT study

    T. Malakar and A. Paul, Chem. Commun., 2014, 50, 2187
    DOI: 10.1039/C3CC48285E

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