02742nas a2200145 4500008004100000245013400041210006900175260000800244300001200252490000800264520214400272100002202416700002602438856013202464 2021 eng d00aNitrogen activation to reduction on a recyclable V-SAC/BN-graphene heterocatalyst sifted through dual and multiphilic descriptors0 aNitrogen activation to reduction on a recyclable VSACBNgraphene  cMAY a480-4910 v6003 a

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.

1 aMaibam, Ashakiran1 aKrishnamurty, Sailaja uhttps://library.ncl.res.in/content/nitrogen-activation-reduction-recyclable-v-sacbn-graphene-heterocatalyst-sifted-through-dual