Computational identification of most potent atom pair catalysts for electrocatalytic nitrogen reduction reaction over hydrogen evolution reaction

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...

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Bibliographic Details
Published in:	International journal of hydrogen energy Vol. 58; pp. 1345 - 1358
Main Authors:	Verma, Tushar Singh, Hassan Dar, Afshana, Dar, Manzoor Ahmad, Selvaraj, Kaliaperumal, Krishnamurty, Sailaja
Format:	Journal Article
Language:	English
Published:	Elsevier Ltd 08-03-2024
Subjects:	Atom pair catalysts Density functional theory (DFT) Electrochemical nitrogen reduction reaction (eNRR) Hydrogen evolution reaction (HER) IR stretching frequencies N–N bond length N–N bond length Hydrogen evolution reaction (HER) Atom pair catalysts Electrochemical nitrogen reduction reaction (eNRR) Density functional theory (DFT) IR stretching frequencies
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Summary:	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. [Display omitted] •Atom Pair Catalysts (APCs) are computationally evaluated for NRR over HER.•Parameters like limiting potentials, volcano plots with solvent effect studied.•Best electrocatalyst with limiting potential (UL) −0.22 V for combination of Ni–Rh.•AIMD simulations confirms the stability of pair of Ni–Rh electrocatalysts.
ISSN:	0360-3199 1879-3487
DOI:	10.1016/j.ijhydene.2024.01.203