Regensburg 2025 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 27: Poster 2D Materials: Stacking and Heterostructures (joint session O/HL)

HL 27.4: Poster

Tuesday, March 18, 2025, 13:30–15:30, P3

Exploring MXenes as Electrodes for Al-ion Batteries: An Ab-initio Study on the Impact of Stacking Configurations and Termination Types — •Amal Raj Veluthedath Nair and Nuala M Caffrey — School of Physics, University College Dublin, Dublin 4, Ireland

MXenes, with their tunable surface chemistry, thin 2D structures, large interlayer spacing, and good conductivity, are promising candidates for battery electrodes. The stacking configuration of MXene layers, determined by their chemistry and surface terminations, influences their electrochemical performance.

This study explores Ti₃C₂ and V₂C MXenes as electrodes for Na, Mg, and Al-ion batteries using density functional theory. We examine four stacking configurations and two coordination sites for intercalated ions. Results reveal that stacking configuration and surface terminations significantly influence change in interlayer distance, with O-terminated octahedral stacking showing the least change in spacing for all intercalants. The smallest interlayer distance change occurs for Al intercalation in V₂C, with a Δd of 0.1 Å, matching experimental findings (Vahidmohammadi et al., 2017). Ion migration studies indicate that prismatic stacking promotes faster ion migration compared to octahedral stacking. O-terminated MXenes significantly enhance the theoretical specific capacity for Al intercalation, reaching a maximum value of 283.48(277.63)mAh/g for Ti₃C₂O₂(V₂CO₂). In contrast, F-terminated MXenes show much lower capacities.

Keywords: MXenes; Stacking; Interlayer distance change; Ion migration; Al Batteries