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Theoretical Insights into the Hydrogen Evolution Reaction on VGe(2)N(4) and NbGe(2)N(4) Monolayers

[Image: see text] 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 VGe(2)N(4) and NbGe(2)N(4) monolayers are dem...

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Autores principales: Sahoo, Mihir Ranjan, Ray, Avijeet, Singh, Nirpendra
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8908508/
https://www.ncbi.nlm.nih.gov/pubmed/35284711
http://dx.doi.org/10.1021/acsomega.1c06730
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author Sahoo, Mihir Ranjan
Ray, Avijeet
Singh, Nirpendra
author_facet Sahoo, Mihir Ranjan
Ray, Avijeet
Singh, Nirpendra
author_sort Sahoo, Mihir Ranjan
collection PubMed
description [Image: see text] 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 VGe(2)N(4) and NbGe(2)N(4) 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 VGe(2)N(4) and NbGe(2)N(4) monolayers are sensitive to the applied strain. A 3% tensile strain results in the adsorption Gibbs free energy (ΔG(H*)) of hydrogen for the NbGe(2)N(4) monolayer of 0.015 eV, indicating better activity than Pt (−0.09 eV). At the compressive strain of 3%, the ΔG(H*) value is −0.09 eV for the VGe(2)N(4) monolayer, which is comparable to that of Pt. The exchange current density for the P doping at the N site of the NbGe(2)N(4) monolayer makes it a promising electrocatalyst for HER (ΔG(H*) = 0.11 eV). Our findings imply the great potential of the VGe(2)N(4) and NbGe(2)N(4) monolayers as electrocatalysts for HER activity.
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spelling pubmed-89085082022-03-11 Theoretical Insights into the Hydrogen Evolution Reaction on VGe(2)N(4) and NbGe(2)N(4) Monolayers Sahoo, Mihir Ranjan Ray, Avijeet Singh, Nirpendra ACS Omega [Image: see text] 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 VGe(2)N(4) and NbGe(2)N(4) 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 VGe(2)N(4) and NbGe(2)N(4) monolayers are sensitive to the applied strain. A 3% tensile strain results in the adsorption Gibbs free energy (ΔG(H*)) of hydrogen for the NbGe(2)N(4) monolayer of 0.015 eV, indicating better activity than Pt (−0.09 eV). At the compressive strain of 3%, the ΔG(H*) value is −0.09 eV for the VGe(2)N(4) monolayer, which is comparable to that of Pt. The exchange current density for the P doping at the N site of the NbGe(2)N(4) monolayer makes it a promising electrocatalyst for HER (ΔG(H*) = 0.11 eV). Our findings imply the great potential of the VGe(2)N(4) and NbGe(2)N(4) monolayers as electrocatalysts for HER activity. American Chemical Society 2022-02-24 /pmc/articles/PMC8908508/ /pubmed/35284711 http://dx.doi.org/10.1021/acsomega.1c06730 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Sahoo, Mihir Ranjan
Ray, Avijeet
Singh, Nirpendra
Theoretical Insights into the Hydrogen Evolution Reaction on VGe(2)N(4) and NbGe(2)N(4) Monolayers
title Theoretical Insights into the Hydrogen Evolution Reaction on VGe(2)N(4) and NbGe(2)N(4) Monolayers
title_full Theoretical Insights into the Hydrogen Evolution Reaction on VGe(2)N(4) and NbGe(2)N(4) Monolayers
title_fullStr Theoretical Insights into the Hydrogen Evolution Reaction on VGe(2)N(4) and NbGe(2)N(4) Monolayers
title_full_unstemmed Theoretical Insights into the Hydrogen Evolution Reaction on VGe(2)N(4) and NbGe(2)N(4) Monolayers
title_short Theoretical Insights into the Hydrogen Evolution Reaction on VGe(2)N(4) and NbGe(2)N(4) Monolayers
title_sort theoretical insights into the hydrogen evolution reaction on vge(2)n(4) and nbge(2)n(4) monolayers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8908508/
https://www.ncbi.nlm.nih.gov/pubmed/35284711
http://dx.doi.org/10.1021/acsomega.1c06730
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