@article {47447, title = {Nitrogen activation to reduction on a recyclable V-SAC/BN-graphene heterocatalyst sifted through dual and multiphilic descriptors}, journal = {Journal of Colloid and Interface Science}, volume = {600}, year = {2021}, month = {MAY}, pages = {480-491}, type = {Article}, abstract = {

Efficient reduction of nitrogen to ammonia at a minimal cost would require a recherche catalyst tailored by assimilating the inherent electronic and reactive nature of Single Atom Catalysts (SACs) on heteroatom doped-graphene. A full-scale DFT study accounting for disparate descriptions of atomic orbitals and representation of support, has been carried out to identify the most active and recyclable SAC/B-graphene composite as catalyst for Nitrogen Reduction Reaction (NRR). Dual and Multiphilic descriptors derived reactivity pattern of six different metal SACs V, Fe, Ni, Ru, W and Re on periodic and non-periodic paradigms of pristine and BN-pair doped graphene supports, align with the calculated chemisorption efficacy and activation of N2. The enzymatic route of nitrogen reduction on three most ideal metal SACs (V, W and Re) culminates Vanadium SAC, a relatively cheaper metal, anchored on BNring-graphene with an energy barrier of ⩽1.24 eV as a highly active and recyclable catalyst for NRR.

}, doi = {10.1016/j.jcis.2021.05.027}, author = {Maibam, Ashakiran and Krishnamurty, Sailaja} }