Magnetic single atom catalyst in C2N to induce adsorption selectivity toward oxidizing gases

Abstract Density functional theory (DFT) method is used to study the effect of single-atom catalyst (SAC) of Mn embedded in C2N nanoribbon (C2N-NR) on the adsorption properties as an attempt to achieve selectivity. Many gases (e.g., CO, CO2, H2, H2O, H2S, N2 and O2) of interest to energy and environ...

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Autores principales:	Muhammad Mushtaq, Nacir Tit
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/9fc37d8e25cf4be08518be1d33a0483f
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spelling	oai:doaj.org-article:9fc37d8e25cf4be08518be1d33a0483f2021-12-02T18:49:34ZMagnetic single atom catalyst in C2N to induce adsorption selectivity toward oxidizing gases10.1038/s41598-021-95474-w2045-2322https://doaj.org/article/9fc37d8e25cf4be08518be1d33a0483f2021-08-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-95474-whttps://doaj.org/toc/2045-2322Abstract Density functional theory (DFT) method is used to study the effect of single-atom catalyst (SAC) of Mn embedded in C2N nanoribbon (C2N-NR) on the adsorption properties as an attempt to achieve selectivity. Many gases (e.g., CO, CO2, H2, H2O, H2S, N2 and O2) of interest to energy and environmental applications were tested. The results show that SAC-Mn alters chemisorption processes with all gas molecules except N2. Clear adsorption selectivity is obtained towards oxidizing CO, CO2 and O2 molecules as evidenced by the enhancements in binding energy and charge transfer and the reduction in magnetization. While the SAC-Mn contributes predominantly to Fermi-energy region with spin-down states, the strong binding to oxidizing molecules introduces there more spin-up states to compromise and reduce the magnetization. Hence, C2N-NR:Mn is proposed to be used as platform for gas sensor (if combined with magnetic sensor) to yield high selectivity toward these latter gases.Muhammad MushtaqNacir TitNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-14 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Muhammad Mushtaq Nacir Tit Magnetic single atom catalyst in C2N to induce adsorption selectivity toward oxidizing gases
description	Abstract Density functional theory (DFT) method is used to study the effect of single-atom catalyst (SAC) of Mn embedded in C2N nanoribbon (C2N-NR) on the adsorption properties as an attempt to achieve selectivity. Many gases (e.g., CO, CO2, H2, H2O, H2S, N2 and O2) of interest to energy and environmental applications were tested. The results show that SAC-Mn alters chemisorption processes with all gas molecules except N2. Clear adsorption selectivity is obtained towards oxidizing CO, CO2 and O2 molecules as evidenced by the enhancements in binding energy and charge transfer and the reduction in magnetization. While the SAC-Mn contributes predominantly to Fermi-energy region with spin-down states, the strong binding to oxidizing molecules introduces there more spin-up states to compromise and reduce the magnetization. Hence, C2N-NR:Mn is proposed to be used as platform for gas sensor (if combined with magnetic sensor) to yield high selectivity toward these latter gases.
format	article
author	Muhammad Mushtaq Nacir Tit
author_facet	Muhammad Mushtaq Nacir Tit
author_sort	Muhammad Mushtaq
title	Magnetic single atom catalyst in C2N to induce adsorption selectivity toward oxidizing gases
title_short	Magnetic single atom catalyst in C2N to induce adsorption selectivity toward oxidizing gases
title_full	Magnetic single atom catalyst in C2N to induce adsorption selectivity toward oxidizing gases
title_fullStr	Magnetic single atom catalyst in C2N to induce adsorption selectivity toward oxidizing gases
title_full_unstemmed	Magnetic single atom catalyst in C2N to induce adsorption selectivity toward oxidizing gases
title_sort	magnetic single atom catalyst in c2n to induce adsorption selectivity toward oxidizing gases
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/9fc37d8e25cf4be08518be1d33a0483f
work_keys_str_mv	AT muhammadmushtaq magneticsingleatomcatalystinc2ntoinduceadsorptionselectivitytowardoxidizinggases AT nacirtit magneticsingleatomcatalystinc2ntoinduceadsorptionselectivitytowardoxidizinggases
_version_	1718377579187011584

Magnetic single atom catalyst in C2N to induce adsorption selectivity toward oxidizing gases

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