biostudies-literatureUnknown15(55)Nguyen TAThe 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 stabRSC advances47399-47409https://www.ebi.ac.uk/biostudies/studies/S-EPMC12670069biostudies-literatureSite-specific lithium adsorption and directional ion transport in Ti<sub>2</sub>CO<sub>2</sub> MXenes: insights from nuclear magnetic resonance and climbing-image nudged elastic band calculations.PMC12670069Vo Anh Duy NLong NTDang MTNhu Bang TTKawazoe YNhan DTNguyen TAfalseSite-specific lithium adsorption and directional ion transport in Ti<sub>2</sub>CO<sub>2</sub> MXenes: insights from nuclear magnetic resonance and climbing-image nudged elastic band calculations.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 stab2025-01-01T00:00:00Z2025 Nov2026-06-06T07:30:19.457Z2026-06-06T03:06:44.396ZS-EPMC126700694134175710.1039/d5ra07509b