Li-diffusion pathways in Zr2CO2 and Zr2CS2 MXenes using the Bond Valence Sum model

Konstantina Papadopoulou; Alexander Chroneos; Stavros Christopoulos

doi:10.1016/j.commatsci.2021.110868

Li-diffusion pathways in Zr2CO2 and Zr2CS2 MXenes using the Bond Valence Sum model

Konstantina Papadopoulou, Alexander Chroneos, Stavros Christopoulos

Imperial College London

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Abstract

Two-dimensional materials such as MXenes are being actively considered by the community for energy storage applications. Here, we employ Density Functional Theory (DFT) to model O and S terminated Zr2C MXenes. We find that the most energetically favourable positions for the termination atoms to sit are on top of the second-layer Zr atoms, in agreement with previous studies. Finally, arbitrarily placing a Li-ion on the surface of the MXenes, we apply the Bond Valence Sum (BVS) model to calculate Bond Valence Site Energies (BVSE). We show that BVS is a good substitute for DFT particularly for diffusion pathways, as it yields much faster results and with good accuracy, with the added advantage of not needing exact positions for the atoms. BVS can, therefore, be used as a quick filter when searching for low migration barriers in MXenes and two-dimensional materials.

Original language	English
Article number	110868
Journal	Computational Materials Science
Volume	201
Early online date	23 Sept 2021
DOIs	https://doi.org/10.1016/j.commatsci.2021.110868
Publication status	Published - Jan 2022

Bibliographical note

NOTICE: this is the author’s version of a work that was accepted for publication in Computational Materials Science. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Computational Materials Science, 201, (2022)
DOI: 10.1016/j.commatsci.2021.110868

© 2021, Elsevier. Licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/

Publisher Copyright:
© 2021 Elsevier B.V.

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Funding Information:
The authors acknowledge support from the International Consortium of Nanotechnologies (ICON) funded by Lloyd’s Register Foundation, United Kingdom , a charitable foundation which helps to protect life and property by supporting engineering-related education, public engagement and the application of research.

Keywords

Bond Valence Sum
Conductive pathways
Li diffusion
Energy barrier
MXenes
Computational Mathematics
General Chemistry
Mechanics of Materials
General Computer Science
General Materials Science
General Physics and Astronomy

ASJC Scopus subject areas

Mechanics of Materials
Computational Mathematics
Physics and Astronomy(all)
Chemistry(all)
Materials Science(all)
Computer Science(all)

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title = "Li-diffusion pathways in Zr2CO2 and Zr2CS2 MXenes using the Bond Valence Sum model",

abstract = "Two-dimensional materials such as MXenes are being actively considered by the community for energy storage applications. Here, we employ Density Functional Theory (DFT) to model O and S terminated Zr2C MXenes. We find that the most energetically favourable positions for the termination atoms to sit are on top of the second-layer Zr atoms, in agreement with previous studies. Finally, arbitrarily placing a Li-ion on the surface of the MXenes, we apply the Bond Valence Sum (BVS) model to calculate Bond Valence Site Energies (BVSE). We show that BVS is a good substitute for DFT particularly for diffusion pathways, as it yields much faster results and with good accuracy, with the added advantage of not needing exact positions for the atoms. BVS can, therefore, be used as a quick filter when searching for low migration barriers in MXenes and two-dimensional materials.",

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note = "NOTICE: this is the author{\textquoteright}s version of a work that was accepted for publication in Computational Materials Science. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Computational Materials Science, 201, (2022) DOI: 10.1016/j.commatsci.2021.110868 {\textcopyright} 2021, Elsevier. Licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/ Publisher Copyright: {\textcopyright} 2021 Elsevier B.V.",

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N1 - NOTICE: this is the author’s version of a work that was accepted for publication in Computational Materials Science. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Computational Materials Science, 201, (2022) DOI: 10.1016/j.commatsci.2021.110868 © 2021, Elsevier. Licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/ Publisher Copyright: © 2021 Elsevier B.V.

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N2 - Two-dimensional materials such as MXenes are being actively considered by the community for energy storage applications. Here, we employ Density Functional Theory (DFT) to model O and S terminated Zr2C MXenes. We find that the most energetically favourable positions for the termination atoms to sit are on top of the second-layer Zr atoms, in agreement with previous studies. Finally, arbitrarily placing a Li-ion on the surface of the MXenes, we apply the Bond Valence Sum (BVS) model to calculate Bond Valence Site Energies (BVSE). We show that BVS is a good substitute for DFT particularly for diffusion pathways, as it yields much faster results and with good accuracy, with the added advantage of not needing exact positions for the atoms. BVS can, therefore, be used as a quick filter when searching for low migration barriers in MXenes and two-dimensional materials.

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Li-diffusion pathways in Zr2CO2 and Zr2CS2 MXenes using the Bond Valence Sum model

Abstract

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