Theoretical Insights into the Hydrogen Evolution Reaction on VGe2N4and NbGe2N4Monolayers

Mihir Ranjan Sahoo, Avijeet Ray, Nirpendra Singh

Research output: Contribution to journalArticlepeer-review

13 Scopus citations

Abstract

Catalytically active sites at the basal plane of two-dimensional monolayers for hydrogen evolution reaction (HER) are important for the mass production of hydrogen. The structural, electronic, and catalytic properties of two-dimensional VGe2N4and NbGe2N4monolayers are demonstrated using the first-principles calculations. The dynamical stability is confirmed through phonon calculations, followed by computation of the electronic structure employing the hybrid functional HSE06 and PBE+U. Here, we introduced two strategies, strain and doping, to tune their catalytic properties toward HER. Our results show that the HER activity of VGe2N4and NbGe2N4monolayers are sensitive to the applied strain. A 3% tensile strain results in the adsorption Gibbs free energy (ΔGH*) of hydrogen for the NbGe2N4monolayer of 0.015 eV, indicating better activity than Pt (-0.09 eV). At the compressive strain of 3%, the ΔGH*value is -0.09 eV for the VGe2N4monolayer, which is comparable to that of Pt. The exchange current density for the P doping at the N site of the NbGe2N4monolayer makes it a promising electrocatalyst for HER (ΔGH*= 0.11 eV). Our findings imply the great potential of the VGe2N4and NbGe2N4monolayers as electrocatalysts for HER activity.

Original languageBritish English
Pages (from-to)7837-7844
Number of pages8
JournalACS Omega
Volume7
Issue number9
DOIs
StatePublished - 8 Mar 2022

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