A new family of copper-based MXenes

Abstract In this work, we demonstrate, through first-principles calculations, the existence of a new family of copper-based MXenes. These add up new structures to the previously reported universe and span the interest of such 2D materials for applications in heterogeneous catalysis, ion-based batter...

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Autores principales:	R. Ponce-Pérez, S. J. Gutierrez-Ojeda, J. Guerrero-Sánchez, María G. Moreno-Armenta
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/ee448cdf12d343ab852645072a3944ae
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spelling	oai:doaj.org-article:ee448cdf12d343ab852645072a3944ae2021-12-02T17:47:15ZA new family of copper-based MXenes10.1038/s41598-021-90628-22045-2322https://doaj.org/article/ee448cdf12d343ab852645072a3944ae2021-06-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-90628-2https://doaj.org/toc/2045-2322Abstract In this work, we demonstrate, through first-principles calculations, the existence of a new family of copper-based MXenes. These add up new structures to the previously reported universe and span the interest of such 2D materials for applications in heterogeneous catalysis, ion-based batteries, sensors, biomedical applications, and so on. First, we propose the MXene-like structures: Cu2N, Cu2C, and Cu2O. Phonon spectra calculations confirmed their dynamical stability by showing just positive frequencies all through the 2D Brillouin zone. The new MXenes family displays metallic characteristics, mainly induced by the Cu-3d orbitals. Bader charge analysis and charge density differences depict bonds with ionic character in which Cu is positively charged, and the non-metal atom gets an anionic character. Also, we investigate the functionalization of the proposed structures with Cl, F, O, and OH groups. Results show that the H3 site is the most favorable for functionalization. In all cases, the non-magnetic nature and metallic properties of the pristine MXenes remain. Our results lay the foundations for the experimental realization of a new MXenes family.R. Ponce-PérezS. J. Gutierrez-OjedaJ. Guerrero-SánchezMaría G. Moreno-ArmentaNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-7 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q R. Ponce-Pérez S. J. Gutierrez-Ojeda J. Guerrero-Sánchez María G. Moreno-Armenta A new family of copper-based MXenes
description	Abstract In this work, we demonstrate, through first-principles calculations, the existence of a new family of copper-based MXenes. These add up new structures to the previously reported universe and span the interest of such 2D materials for applications in heterogeneous catalysis, ion-based batteries, sensors, biomedical applications, and so on. First, we propose the MXene-like structures: Cu2N, Cu2C, and Cu2O. Phonon spectra calculations confirmed their dynamical stability by showing just positive frequencies all through the 2D Brillouin zone. The new MXenes family displays metallic characteristics, mainly induced by the Cu-3d orbitals. Bader charge analysis and charge density differences depict bonds with ionic character in which Cu is positively charged, and the non-metal atom gets an anionic character. Also, we investigate the functionalization of the proposed structures with Cl, F, O, and OH groups. Results show that the H3 site is the most favorable for functionalization. In all cases, the non-magnetic nature and metallic properties of the pristine MXenes remain. Our results lay the foundations for the experimental realization of a new MXenes family.
format	article
author	R. Ponce-Pérez S. J. Gutierrez-Ojeda J. Guerrero-Sánchez María G. Moreno-Armenta
author_facet	R. Ponce-Pérez S. J. Gutierrez-Ojeda J. Guerrero-Sánchez María G. Moreno-Armenta
author_sort	R. Ponce-Pérez
title	A new family of copper-based MXenes
title_short	A new family of copper-based MXenes
title_full	A new family of copper-based MXenes
title_fullStr	A new family of copper-based MXenes
title_full_unstemmed	A new family of copper-based MXenes
title_sort	new family of copper-based mxenes
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/ee448cdf12d343ab852645072a3944ae
work_keys_str_mv	AT rponceperez anewfamilyofcopperbasedmxenes AT sjgutierrezojeda anewfamilyofcopperbasedmxenes AT jguerrerosanchez anewfamilyofcopperbasedmxenes AT mariagmorenoarmenta anewfamilyofcopperbasedmxenes AT rponceperez newfamilyofcopperbasedmxenes AT sjgutierrezojeda newfamilyofcopperbasedmxenes AT jguerrerosanchez newfamilyofcopperbasedmxenes AT mariagmorenoarmenta newfamilyofcopperbasedmxenes
_version_	1718379503331311616

A new family of copper-based MXenes

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