title: Dramatic reduction in the activation barrier for dinitrogen splitting using amine-borane as a hydrogen carrier: insights from the DFT study.
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≡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.
authors.affiliation: Raman Centre for Atomic, Molecular and Optical Sciences, Indian Association for the Cultivation of Science, Kolkata-32, India. rcap@iacs.res.in.
authors.forename: Tanmay
authors.initials: T
authors.lastname: Malakar
authors.forename: Ankan
authors.initials: A
authors.lastname: Paul