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Download fileTheoretical Insights into the Hydrogen Evolution Reaction on VGe2N4 and NbGe2N4 Monolayers
journal contribution
posted on 2022-02-24, 20:45 authored by Mihir
Ranjan Sahoo, Avijeet Ray, Nirpendra SinghCatalytically 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 VGe2N4 and NbGe2N4 monolayers 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 VGe2N4 and NbGe2N4 monolayers
are sensitive to the applied strain. A 3% tensile strain results in
the adsorption Gibbs free energy (ΔGH*) of hydrogen for the NbGe2N4 monolayer 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 VGe2N4 monolayer,
which is comparable to that of Pt. The exchange current density for
the P doping at the N site of the NbGe2N4 monolayer
makes it a promising electrocatalyst for HER (ΔGH* = 0.11 eV). Our findings imply the great potential
of the VGe2N4 and NbGe2N4 monolayers as electrocatalysts for HER activity.
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