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 NN 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.