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Ti4C3 and Ti4N3 MXenes : ultrafast Na-ion diffusion and figure-of-merit benchmarking for sodium-ion battery anodes

Qayyum, H. A. ; Sufyan, Ali LU ; Hussain, Tanvir and Larsson, J. Andreas (2026) In Materials Today Sustainability 35.
Abstract

Here, density functional theory calculations are used to evaluate Ti4C3 and Ti4N3 MXenes as sodium ion-battery (SIB) anodes. Both MXenes offer multiple energetically favorable Na adsorption sites with strong binding, supporting uniform Na accommodation and mitigating Na clustering. The Na adsorption increases the electronic density near the Fermi level that enhances metallic conductivity for efficient charge transport. Importantly, Na diffusion is highly facile with migration barriers of 0.049 eV and 0.028 eV and high theoretical capacities of 314.54 mAh/g and 306.47 mAh/g for Ti4C3 and Ti4N3 respectively. The predicted open-circuit voltages of 0.259... (More)

Here, density functional theory calculations are used to evaluate Ti4C3 and Ti4N3 MXenes as sodium ion-battery (SIB) anodes. Both MXenes offer multiple energetically favorable Na adsorption sites with strong binding, supporting uniform Na accommodation and mitigating Na clustering. The Na adsorption increases the electronic density near the Fermi level that enhances metallic conductivity for efficient charge transport. Importantly, Na diffusion is highly facile with migration barriers of 0.049 eV and 0.028 eV and high theoretical capacities of 314.54 mAh/g and 306.47 mAh/g for Ti4C3 and Ti4N3 respectively. The predicted open-circuit voltages of 0.259 V (Ti4C3) and 0.345 V (Ti4N3) fall within the desirable window for stable SIB operation. Surface termination effects are also considered with explicit calculations for –F terminated structures show minimal changes in the predicted anode descriptors, while screening tests indicate that Na adsorption remains favorable on –O and –OH terminations. Finally, we introduce a generalized figure of merit that integrates capacity, open-circuit voltage, and diffusion barrier into a single benchmarking metric, highlighting Ti4C3 and Ti4N3 as competitive candidates among reported MXene and other two-dimensional anodes.

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author
; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
2D anode, DFT, Figure of merit, MXenes
in
Materials Today Sustainability
volume
35
article number
101397
publisher
Elsevier
external identifiers
  • scopus:105040066072
ISSN
2589-2347
DOI
10.1016/j.mtsust.2026.101397
language
English
LU publication?
yes
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Publisher Copyright: © 2026 The Author(s).
id
b800dfd9-0f72-4efa-b6ae-adaad807d2a2
date added to LUP
2026-08-25 14:52:21
date last changed
2026-08-27 08:27:12
@article{b800dfd9-0f72-4efa-b6ae-adaad807d2a2,
  abstract     = {{<p>Here, density functional theory calculations are used to evaluate Ti<sub>4</sub>C<sub>3</sub> and Ti<sub>4</sub>N<sub>3</sub> MXenes as sodium ion-battery (SIB) anodes. Both MXenes offer multiple energetically favorable Na adsorption sites with strong binding, supporting uniform Na accommodation and mitigating Na clustering. The Na adsorption increases the electronic density near the Fermi level that enhances metallic conductivity for efficient charge transport. Importantly, Na diffusion is highly facile with migration barriers of 0.049 eV and 0.028 eV and high theoretical capacities of 314.54 mAh/g and 306.47 mAh/g for Ti<sub>4</sub>C<sub>3</sub> and Ti<sub>4</sub>N<sub>3</sub> respectively. The predicted open-circuit voltages of 0.259 V (Ti<sub>4</sub>C<sub>3</sub>) and 0.345 V (Ti<sub>4</sub>N<sub>3</sub>) fall within the desirable window for stable SIB operation. Surface termination effects are also considered with explicit calculations for –F terminated structures show minimal changes in the predicted anode descriptors, while screening tests indicate that Na adsorption remains favorable on –O and –OH terminations. Finally, we introduce a generalized figure of merit that integrates capacity, open-circuit voltage, and diffusion barrier into a single benchmarking metric, highlighting Ti<sub>4</sub>C<sub>3</sub> and Ti<sub>4</sub>N<sub>3</sub> as competitive candidates among reported MXene and other two-dimensional anodes.</p>}},
  author       = {{Qayyum, H. A. and Sufyan, Ali and Hussain, Tanvir and Larsson, J. Andreas}},
  issn         = {{2589-2347}},
  keywords     = {{2D anode; DFT; Figure of merit; MXenes}},
  language     = {{eng}},
  publisher    = {{Elsevier}},
  series       = {{Materials Today Sustainability}},
  title        = {{Ti<sub>4</sub>C<sub>3</sub> and Ti<sub>4</sub>N<sub>3</sub> MXenes : ultrafast Na-ion diffusion and figure-of-merit benchmarking for sodium-ion battery anodes}},
  url          = {{http://dx.doi.org/10.1016/j.mtsust.2026.101397}},
  doi          = {{10.1016/j.mtsust.2026.101397}},
  volume       = {{35}},
  year         = {{2026}},
}