Site-specific lithium adsorption and directional ion transport in Ti₂CO₂ MXenes: insights from nuclear magnetic resonance and climbing-image nudged elastic band calculations.

ABSTRACT: The development of advanced anode materials is critical for improving the performance of lithium-ion batteries. Ti₂CO₂ MXene, with its metallic conductivity and rich surface chemistry, has emerged as a promising candidate; however, the fundamental processes of lithium adsorption and diffusion remain insufficiently understood. In this work, we employ first-principles calculations combined with nuclear magnetic resonance (NMR) analysis and climbing-image nudged elastic band (NEB) simulations to investigate the lithiation mechanism of Ti₂CO₂. NMR shielding tensors reveal the evolution of local electronic environments, from anisotropic Ti-O-Li interactions at low lithium coverage to delocalized charge redistribution at higher lithiation, thereby stab

SUBMITTER: Nguyen TA 

PROVIDER: S-EPMC12670069 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature