Theoretical investigation on $$\hbox {BeN}_{{2}}$$ BeN 2 monolayer for an efficient bifunctional water splitting catalyst

Theoretical investigation on $$\hbox {BeN}_{{2}}$$ BeN 2 monolayer for an efficient bifunctional water splitting catalyst

Abstract The search for an active, stable, and abundant semiconductor-based bifunctional catalysts for solar hydrogen production will make a substantial impact on the sustainable development of the society that does not rely on fossil reserves. The photocatalytic water splitting mechanism on a $$\hb...

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Autores principales: M. R. Ashwin Kishore, R. Varunaa, Amirhossein Bayani, Karin Larsson
Formato: article
Lenguaje:EN
Publicado: Nature Portfolio 2020
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Acceso en línea:https://doaj.org/article/dcd09de8f1804deaae2ef8ab8a7adc50
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spelling oai:doaj.org-article:dcd09de8f1804deaae2ef8ab8a7adc502021-12-02T11:43:51ZTheoretical investigation on $$\hbox {BeN}_{{2}}$$ BeN 2 monolayer for an efficient bifunctional water splitting catalyst10.1038/s41598-020-77999-82045-2322https://doaj.org/article/dcd09de8f1804deaae2ef8ab8a7adc502020-12-01T00:00:00Zhttps://doi.org/10.1038/s41598-020-77999-8https://doaj.org/toc/2045-2322Abstract The search for an active, stable, and abundant semiconductor-based bifunctional catalysts for solar hydrogen production will make a substantial impact on the sustainable development of the society that does not rely on fossil reserves. The photocatalytic water splitting mechanism on a $$\hbox {BeN}_{{2}}$$ BeN 2 monolayer has here been investigated by using state-of-the-art density functional theory calculations. For all possible reaction intermediates, the calculated changes in Gibbs free energy showed that the oxygen evolution reaction will occur at, and above, the potential of 2.06 V (against the NHE) as all elementary steps are exergonic. In the case of the hydrogen evolution reaction, a potential of 0.52 V, or above, was required to make the reaction take place spontaneously. Interestingly, the calculated valence band edge and conduction band edge positions for a $$\hbox {BeN}_{{2}}$$ BeN 2 monolayer are located at the potential of 2.60 V and 0.56 V, respectively. This indicates that the photo-generated holes in the valence band can oxidize water to oxygen, and the photo-generated electrons in the conduction band can spontaneously reduce water to hydrogen. Hence, the results from the present theoretical investigation show that the $$\hbox {BeN}_{{2}}$$ BeN 2 monolayer is an efficient bifunctional water-splitting catalyst, without the need for any co-catalyst.M. R. Ashwin KishoreR. VarunaaAmirhossein BayaniKarin LarssonNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 10, Iss 1, Pp 1-11 (2020)
institution DOAJ
collection DOAJ
language EN
topic Medicine
R
Science
Q
spellingShingle Medicine
R
Science
Q
M. R. Ashwin Kishore
R. Varunaa
Amirhossein Bayani
Karin Larsson
Theoretical investigation on $$\hbox {BeN}_{{2}}$$ BeN 2 monolayer for an efficient bifunctional water splitting catalyst
description Abstract The search for an active, stable, and abundant semiconductor-based bifunctional catalysts for solar hydrogen production will make a substantial impact on the sustainable development of the society that does not rely on fossil reserves. The photocatalytic water splitting mechanism on a $$\hbox {BeN}_{{2}}$$ BeN 2 monolayer has here been investigated by using state-of-the-art density functional theory calculations. For all possible reaction intermediates, the calculated changes in Gibbs free energy showed that the oxygen evolution reaction will occur at, and above, the potential of 2.06 V (against the NHE) as all elementary steps are exergonic. In the case of the hydrogen evolution reaction, a potential of 0.52 V, or above, was required to make the reaction take place spontaneously. Interestingly, the calculated valence band edge and conduction band edge positions for a $$\hbox {BeN}_{{2}}$$ BeN 2 monolayer are located at the potential of 2.60 V and 0.56 V, respectively. This indicates that the photo-generated holes in the valence band can oxidize water to oxygen, and the photo-generated electrons in the conduction band can spontaneously reduce water to hydrogen. Hence, the results from the present theoretical investigation show that the $$\hbox {BeN}_{{2}}$$ BeN 2 monolayer is an efficient bifunctional water-splitting catalyst, without the need for any co-catalyst.
format article
author M. R. Ashwin Kishore
R. Varunaa
Amirhossein Bayani
Karin Larsson
author_facet M. R. Ashwin Kishore
R. Varunaa
Amirhossein Bayani
Karin Larsson
author_sort M. R. Ashwin Kishore
title Theoretical investigation on $$\hbox {BeN}_{{2}}$$ BeN 2 monolayer for an efficient bifunctional water splitting catalyst
title_short Theoretical investigation on $$\hbox {BeN}_{{2}}$$ BeN 2 monolayer for an efficient bifunctional water splitting catalyst
title_full Theoretical investigation on $$\hbox {BeN}_{{2}}$$ BeN 2 monolayer for an efficient bifunctional water splitting catalyst
title_fullStr Theoretical investigation on $$\hbox {BeN}_{{2}}$$ BeN 2 monolayer for an efficient bifunctional water splitting catalyst
title_full_unstemmed Theoretical investigation on $$\hbox {BeN}_{{2}}$$ BeN 2 monolayer for an efficient bifunctional water splitting catalyst
title_sort theoretical investigation on $$\hbox {ben}_{{2}}$$ ben 2 monolayer for an efficient bifunctional water splitting catalyst
publisher Nature Portfolio
publishDate 2020
url https://doaj.org/article/dcd09de8f1804deaae2ef8ab8a7adc50
work_keys_str_mv AT mrashwinkishore theoreticalinvestigationonhboxben2ben2monolayerforanefficientbifunctionalwatersplittingcatalyst
AT rvarunaa theoreticalinvestigationonhboxben2ben2monolayerforanefficientbifunctionalwatersplittingcatalyst
AT amirhosseinbayani theoreticalinvestigationonhboxben2ben2monolayerforanefficientbifunctionalwatersplittingcatalyst
AT karinlarsson theoreticalinvestigationonhboxben2ben2monolayerforanefficientbifunctionalwatersplittingcatalyst
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