Mg-ion diffusion on the surface of Ti3C2S2 MXene

Konstantina A. Papadopoulou; Alexander Chroneos; Stavros Richard G. Christopoulos

doi:10.1016/j.jpcs.2022.110713

Mg-ion diffusion on the surface of Ti₃C₂S₂ MXene

Konstantina A. Papadopoulou, Alexander Chroneos, Stavros Richard G. Christopoulos

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

10 Citations (Scopus)

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 - 1 Jul 2022
Externally published	Yes

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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, Mg-ion diffusion, MXenes, Transition state",

author = "Papadopoulou, {Konstantina A.} and Alexander Chroneos and Christopoulos, {Stavros Richard G.}",

note = "Funding Information: 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. Publisher Copyright: {\textcopyright} 2022",

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

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

AU - Papadopoulou, Konstantina A.

AU - Chroneos, Alexander

AU - Christopoulos, Stavros Richard G.

N1 - Funding Information: 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. Publisher Copyright: © 2022

PY - 2022/7/1

Y1 - 2022/7/1

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 - Mg-ion diffusion

KW - MXenes

KW - Transition state

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DO - 10.1016/j.jpcs.2022.110713

M3 - Article

AN - SCOPUS:85127710164

VL - 166

JO - Journal of Physics and Chemistry of Solids

JF - Journal of Physics and Chemistry of Solids

SN - 0022-3697

M1 - 110713

ER -

Mg-ion diffusion on the surface of Ti₃C₂S₂ MXene

Abstract

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