Mg-ion diffusion on the surface of Ti3C2S2 MXene

Konstantina Papadopoulou; Alexander Chroneos; Stavros Christopoulos

doi:10.1016/j.jpcs.2022.110713

Mg-ion diffusion on the surface of Ti₃C₂S₂ MXene

Konstantina Papadopoulou, Alexander Chroneos, Stavros Christopoulos

Centre for Manufacturing and Materials

Research output: Contribution to journal › Article › peer-review

10 Citations (Scopus)

82 Downloads (Pure)

Abstract

Obtaining the structure of the Ti3C2S2 MXene using Density Functional Theory, we study here for the first time the adsorption and diffusion of an Mg ion on the surface of the MXene. We find a very strong adsorption and the lowest energy barrier for Mg diffusion in Ti3C2-based materials reported so far. This value, equal to 0.049 eV, is comparable to the one for the diffusion of a Li ion on the surface of the Ti3C2Cl2 MXene reported in previous studies, which was equal to 0.03 eV. The Ti3C2S2 MXene could, therefore, potentially present as the best option for an anode electrode in Mg-ion batteries, while offering a safer, lower cost alternative to Li-ion batteries.

Original language	English
Article number	110713
Number of pages	4
Journal	Journal of Physics and Chemistry of Solids
Volume	166
Early online date	8 Apr 2022
DOIs	https://doi.org/10.1016/j.jpcs.2022.110713
Publication status	Published - Jul 2022

Bibliographical note

This is an Open Access article distributed under the terms of the Creative
Commons Attribution License (http://creativecommons.org/licenses/by/4.0/),
which permits unrestricted use, distribution, and reproduction in any medium,
provided the original work is properly cited.

Funder

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

Keywords

Adsorption
Bond valence sum
Conductive pathways
Diffusion barrier
MXenes
Mg-ion diffusion
Transition state

ASJC Scopus subject areas

Chemistry(all)
Materials Science(all)
Condensed Matter Physics

Access to Document

10.1016/j.jpcs.2022.110713Licence: CC BY

Papadopoulou_et_al_Mg-ion_diffusionFinal published version, 2.03 MBLicence: CC BY

Cite this

@article{10ac478d6e0d42f6bc6f5ad5957c5622,

title = "Mg-ion diffusion on the surface of Ti3C2S2 MXene",

abstract = "Obtaining the structure of the Ti3C2S2 MXene using Density Functional Theory, we study here for the first time the adsorption and diffusion of an Mg ion on the surface of the MXene. We find a very strong adsorption and the lowest energy barrier for Mg diffusion in Ti3C2-based materials reported so far. This value, equal to 0.049 eV, is comparable to the one for the diffusion of a Li ion on the surface of the Ti3C2Cl2 MXene reported in previous studies, which was equal to 0.03 eV. The Ti3C2S2 MXene could, therefore, potentially present as the best option for an anode electrode in Mg-ion batteries, while offering a safer, lower cost alternative to Li-ion batteries.",

keywords = "Adsorption, Bond valence sum, Conductive pathways, Diffusion barrier, MXenes, Mg-ion diffusion, Transition state",

author = "Konstantina Papadopoulou and Alexander Chroneos and Stavros Christopoulos",

note = "This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. ",

year = "2022",

month = jul,

doi = "10.1016/j.jpcs.2022.110713",

language = "English",

volume = "166",

journal = "Journal of Physics and Chemistry of Solids",

issn = "0022-3697",

publisher = "Elsevier",

}

TY - JOUR

T1 - Mg-ion diffusion on the surface of Ti3C2S2 MXene

AU - Papadopoulou, Konstantina

AU - Chroneos, Alexander

AU - Christopoulos, Stavros

N1 - This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

PY - 2022/7

Y1 - 2022/7

N2 - Obtaining the structure of the Ti3C2S2 MXene using Density Functional Theory, we study here for the first time the adsorption and diffusion of an Mg ion on the surface of the MXene. We find a very strong adsorption and the lowest energy barrier for Mg diffusion in Ti3C2-based materials reported so far. This value, equal to 0.049 eV, is comparable to the one for the diffusion of a Li ion on the surface of the Ti3C2Cl2 MXene reported in previous studies, which was equal to 0.03 eV. The Ti3C2S2 MXene could, therefore, potentially present as the best option for an anode electrode in Mg-ion batteries, while offering a safer, lower cost alternative to Li-ion batteries.

AB - Obtaining the structure of the Ti3C2S2 MXene using Density Functional Theory, we study here for the first time the adsorption and diffusion of an Mg ion on the surface of the MXene. We find a very strong adsorption and the lowest energy barrier for Mg diffusion in Ti3C2-based materials reported so far. This value, equal to 0.049 eV, is comparable to the one for the diffusion of a Li ion on the surface of the Ti3C2Cl2 MXene reported in previous studies, which was equal to 0.03 eV. The Ti3C2S2 MXene could, therefore, potentially present as the best option for an anode electrode in Mg-ion batteries, while offering a safer, lower cost alternative to Li-ion batteries.

KW - Adsorption

KW - Bond valence sum

KW - Conductive pathways

KW - Diffusion barrier

KW - MXenes

KW - Mg-ion diffusion

KW - Transition state

UR - http://www.scopus.com/inward/record.url?scp=85127710164&partnerID=8YFLogxK

U2 - 10.1016/j.jpcs.2022.110713

DO - 10.1016/j.jpcs.2022.110713

M3 - Article

SN - 0022-3697

VL - 166

JO - Journal of Physics and Chemistry of Solids

JF - Journal of Physics and Chemistry of Solids

M1 - 110713

ER -