Influence of stacking, coordination, and surface chemistry on Al intercalation in V2CT2 and Ti3C2T2 MXenes for Al-ion batteries
- 1School of Physics, University College Dublin Dublin 4 Ireland
- 2Centre for Quantum Engineering, Science, and Technology, University College Dublin Dublin 4 Ireland
Abstract
As the energy storage ecosystem evolves beyond lithium, MXenes, a versatile family of 2D materials derived from MAX phases, have emerged as promising candidates for next-generation energy storage electrodes due to their tunable surface chemistry, large interlayer spacing, and excellent electronic conductivity. In this work, we use density functional theory to investigate Ti3C2 and V2C MXenes as cathodes in Al-ion batteries. Four stacking configurations of the two-dimensional sheets and two different ion coordination sites are evaluated to understand their influence on ion intercalation and mobility. We find that the stacking configuration and surface chemistry critically impact interlayer spacing and electrochemical performance. O-terminated layers in an octahedral stacking exhibit remarkable structural stability with minimal interlayer expansion upon ion intercalation, particularly for Al intercalation in V2C which exhibits an interlayer expansion of 0.1 Å, consistent with experimental findings. While octahedral stacking is observed to be energetically more favourable, it reduces ion mobility compared to prismatic stacking. Furthermore, O-terminated MXenes exhibit high theoretical specific capacities, reaching more than 270 mA h g−1. F-terminated MXenes are considerably more unstable after intercalation and as a result exhibit much lower Al capacities. These findings highlight the importance of stacking configurations, termination and intercalent chemistry in MXenes for battery applications.
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BibTeX
@article{nair2026influence,
title = {{Influence of stacking, coordination, and surface chemistry on Al intercalation in V2CT2 and Ti3C2T2 MXenes for Al-ion batteries}},
author = {Amal Raj Veluthedath Nair and Nuala M. Caffrey},
journal = {Nanoscale Advances},
year = {2026},
month = jul,
doi = {10.1039/d6na00114a},
url = {https://doi.org/10.1039/d6na00114a},
note = {CC BY 3.0},
}
RIS
TY - JOUR
TI - Influence of stacking, coordination, and surface chemistry on Al intercalation in V2CT2 and Ti3C2T2 MXenes for Al-ion batteries
AU - Amal Raj Veluthedath Nair
AU - Nuala M. Caffrey
PY - 2026
DA - 2026/07/24
JO - Nanoscale Advances
DO - 10.1039/d6na00114a
UR - https://doi.org/10.1039/d6na00114a
AB - As the energy storage ecosystem evolves beyond lithium, MXenes, a versatile family of 2D materials derived from MAX phases, have emerged as promising candidates for next-generation energy storage electrodes due to their tunable surface chemistry, large interlayer spacing, and excellent electronic conductivity. In this work, we use density functional theory to investigate Ti3C2 and V2C MXenes as cathodes in Al-ion batteries. Four stacking configurations of the two-dimensional sheets and two different ion coordination sites are evaluated to understand their influence on ion intercalation and mobility. We find that the stacking configuration and surface chemistry critically impact interlayer spacing and electrochemical performance. O-terminated layers in an octahedral stacking exhibit remarkable structural stability with minimal interlayer expansion upon ion intercalation, particularly for Al intercalation in V2C which exhibits an interlayer expansion of 0.1 Å, consistent with experimental findings. While octahedral stacking is observed to be energetically more favourable, it reduces ion mobility compared to prismatic stacking. Furthermore, O-terminated MXenes exhibit high theoretical specific capacities, reaching more than 270 mA h g−1. F-terminated MXenes are considerably more unstable after intercalation and as a result exhibit much lower Al capacities. These findings highlight the importance of stacking configurations, termination and intercalent chemistry in MXenes for battery applications.
SN - 2516-0230
ER -