Which graphene is optimal for nitrogen reduction and activation? - A DFT study with V-SAC on graphene

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Abstract
Planarity of graphene supports with point defects and ad-atom vanadium metal single atom catalyst, V-SAC@graphene highlights the structural retainability of the catalyst for industrial applications. First-principles calculations of N2 chemisorption and reduction efficiency on pristine, single vacancy graphene (SVG) and double vacancy graphene shows V-SAC to show a difference in the catalytic activity when changes are introduced onto the coordination of the metal atom and the electronic behaviour of the adsorbates are found to change favourably in case of double vacancy graphene systems. A facile protonation and reduction of N2 to NH3 is observed in DVG catalyst following dπ-pπ* electron transfer from V-metal to N2 gas and subsequent σ-dπ* electron back donation from N2 gas to V-metal. A case of mono-atom doping of boron on double vacancy graphene with V-SAC has been proposed as an efficient NRR catalyst and the NRR limiting potential of -0.36 V and the inclusion of planarity for optimal application of graphene-based has been proposed.

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