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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...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2021
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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. |
format | Online Article Text |
id | pubmed-8640967 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
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 |
work_keys_str_mv | AT singhdeobrat theoreticalpredictionofabidopedbantimonenemonolayerasahighlyefficientphotocatalystforoxygenreductionandoverallwatersplitting AT ahujarajeev theoreticalpredictionofabidopedbantimonenemonolayerasahighlyefficientphotocatalystforoxygenreductionandoverallwatersplitting |