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Theoretical Prediction of a Bi-Doped β-Antimonene Monolayer as a Highly Efficient Photocatalyst for Oxygen Reduction and Overall Water Splitting

[Image: see text] The photo-/electrocatalysts with high activities for the hydrogen evolution reaction (HER), oxygen evolution reaction (OER), and the oxygen reduction reaction (ORR) are of significance for the advancement of photo-/electrochemical energy systems such as solar energy to resolve the...

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Autores principales: Singh, Deobrat, Ahuja, Rajeev
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8640967/
https://www.ncbi.nlm.nih.gov/pubmed/34783528
http://dx.doi.org/10.1021/acsami.1c18191
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author Singh, Deobrat
Ahuja, Rajeev
author_facet Singh, Deobrat
Ahuja, Rajeev
author_sort Singh, Deobrat
collection PubMed
description [Image: see text] The photo-/electrocatalysts with high activities for the hydrogen evolution reaction (HER), oxygen evolution reaction (OER), and the oxygen reduction reaction (ORR) are of significance for the advancement of photo-/electrochemical energy systems such as solar energy to resolve the global energy crisis, reversible water electrolyzers, metal–air batteries, and fuel cells. In the present work, we have systematically investigated the photochemical performance of the 2D β-antimonene (β-Sb) monolayer. From density functional theory investigations, β-Sb with single-atom doping possesses a trifunctional photocatalyst with high energetics and thermal stabilities. In particular, it is predicted that the performance of the HER activity of β-Sb will be superior to most of the 2D materials. Specifically, β-Sb with single atom replacement has even superior that the reference catalysts IrO(2)(110) and Pt(111) with relatively low overpotential values for ORR and OER mechanisms. The superior catalytic performance of β-Sb has been described by its electronic structures, charge transfer mechanism, and suitable valence and conduction band edge positions versus normal hydrogen electrode. Meanwhile, the low overpotential of multifunctional photocatalysts of the Bi@β-Sb monolayer makes them show a remarkable performance in overall water splitting (0.06 V for HER, 0.25 V for OER, and 0.31 V for ORR). In general, the Bi@β-Sb monolayer may be an excellent trifunctional catalyst that exhibits high activity toward all electrode reactions of hydrogen and oxygen.
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spelling pubmed-86409672021-12-03 Theoretical Prediction of a Bi-Doped β-Antimonene Monolayer as a Highly Efficient Photocatalyst for Oxygen Reduction and Overall Water Splitting Singh, Deobrat Ahuja, Rajeev ACS Appl Mater Interfaces [Image: see text] The photo-/electrocatalysts with high activities for the hydrogen evolution reaction (HER), oxygen evolution reaction (OER), and the oxygen reduction reaction (ORR) are of significance for the advancement of photo-/electrochemical energy systems such as solar energy to resolve the global energy crisis, reversible water electrolyzers, metal–air batteries, and fuel cells. In the present work, we have systematically investigated the photochemical performance of the 2D β-antimonene (β-Sb) monolayer. From density functional theory investigations, β-Sb with single-atom doping possesses a trifunctional photocatalyst with high energetics and thermal stabilities. In particular, it is predicted that the performance of the HER activity of β-Sb will be superior to most of the 2D materials. Specifically, β-Sb with single atom replacement has even superior that the reference catalysts IrO(2)(110) and Pt(111) with relatively low overpotential values for ORR and OER mechanisms. The superior catalytic performance of β-Sb has been described by its electronic structures, charge transfer mechanism, and suitable valence and conduction band edge positions versus normal hydrogen electrode. Meanwhile, the low overpotential of multifunctional photocatalysts of the Bi@β-Sb monolayer makes them show a remarkable performance in overall water splitting (0.06 V for HER, 0.25 V for OER, and 0.31 V for ORR). In general, the Bi@β-Sb monolayer may be an excellent trifunctional catalyst that exhibits high activity toward all electrode reactions of hydrogen and oxygen. American Chemical Society 2021-11-16 2021-12-01 /pmc/articles/PMC8640967/ /pubmed/34783528 http://dx.doi.org/10.1021/acsami.1c18191 Text en © 2021 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 Singh, Deobrat
Ahuja, Rajeev
Theoretical Prediction of a Bi-Doped β-Antimonene Monolayer as a Highly Efficient Photocatalyst for Oxygen Reduction and Overall Water Splitting
title Theoretical Prediction of a Bi-Doped β-Antimonene Monolayer as a Highly Efficient Photocatalyst for Oxygen Reduction and Overall Water Splitting
title_full Theoretical Prediction of a Bi-Doped β-Antimonene Monolayer as a Highly Efficient Photocatalyst for Oxygen Reduction and Overall Water Splitting
title_fullStr Theoretical Prediction of a Bi-Doped β-Antimonene Monolayer as a Highly Efficient Photocatalyst for Oxygen Reduction and Overall Water Splitting
title_full_unstemmed Theoretical Prediction of a Bi-Doped β-Antimonene Monolayer as a Highly Efficient Photocatalyst for Oxygen Reduction and Overall Water Splitting
title_short Theoretical Prediction of a Bi-Doped β-Antimonene Monolayer as a Highly Efficient Photocatalyst for Oxygen Reduction and Overall Water Splitting
title_sort theoretical prediction of a bi-doped β-antimonene monolayer as a highly efficient photocatalyst for oxygen reduction and overall water splitting
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8640967/
https://www.ncbi.nlm.nih.gov/pubmed/34783528
http://dx.doi.org/10.1021/acsami.1c18191
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