@article {49055,
	title = {Computational identification of most potent atom pair catalysts for electrocatalytic nitrogen reduction reaction over hydrogen evolution reaction},
	journal = {Inter.},
	volume = {58},
	year = {2024},
	month = {MAR },
	pages = {1345-1358},
	type = {Article},
	abstract = {<p>
	Robust electrocatalytic atom pair compositions (APCs) where Nitrogen Reduction Reaction (NRR) is more enhanced over competing Hydrogen Evolution Reaction (HER) is searched for using computational studies based on Density Functional Theory based methods. Atomic pairs are anchored on mechanically and thermally stable graphene surfaces. A wide range of transition metal based atom pair compositions from 3d, 4d, and 5d groups are systematically investigated for reduction of dinitrogen molecule with lower reduction barrier as compared to HER. APR compositions of Ni-Rh with an overall limiting potential of -0.22 V, Fe-W with an overall limiting potential of -0.26 V and Co-Pt with an overall limiting potential of -0.28 V are identified as the most potent atomic pairs for enhanced nitrogen reduction reaction over the HER. Finally, the performance of most potent composition, viz., Ni-Rh is validated to be consistent with respect to their thermodynamic stability and performance within the solvent effects.</p>
},
	keywords = {Atom pair catalysts, Density Functional Theory (DFT), Electrochemical nitrogen reduction reaction (eNRR), hydrogen evolution reaction (HER), IR stretching frequencies, N-N bond length},
	issn = {0360-3199},
	doi = {10.1016/j.ijhydene.2024.01.203},
	author = {Verma, Tushar Singh and Dar, Afshana Hassan and Dar, Manzoor Ahmad and Selvaraj, Kaliaperumal and Krishnamurty, Sailaja}
}
