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The catalytic dehydrogenation mechanism of ammonia borane (NH3BH3, AB) by Ni N‐heterocyclic carbene (NHC) complexes has been investigated by density functional theory. Two possible mechanisms of the dehydrogenation of NH3BH3 have been theoretically studied: intramolecular reaction at Ni dicarbene and intermolecular reaction at Ni monocarbene and dicarbene. The facile occurrence of the dehydrogenation...
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