{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["15(55)"],"submitter":["Nguyen TA"],"pubmed_abstract":["The development of advanced anode materials is critical for improving the performance of lithium-ion batteries. Ti<sub>2</sub>CO<sub>2</sub> 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 Ti<sub>2</sub>CO<sub>2</sub>. 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"],"journal":["RSC advances"],"pagination":["47399-47409"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC12670069"],"repository":["biostudies-literature"],"pubmed_title":["Site-specific lithium adsorption and directional ion transport in Ti&lt;sub&gt;2&lt;/sub&gt;CO&lt;sub&gt;2&lt;/sub&gt; MXenes: insights from nuclear magnetic resonance and climbing-image nudged elastic band calculations."],"pmcid":["PMC12670069"],"pubmed_authors":["Vo Anh Duy N","Long NT","Dang MT","Nhu Bang TT","Kawazoe Y","Nhan DT","Nguyen TA"],"additional_accession":[]},"is_claimable":false,"name":"Site-specific lithium adsorption and directional ion transport in Ti&lt;sub&gt;2&lt;/sub&gt;CO&lt;sub&gt;2&lt;/sub&gt; MXenes: insights from nuclear magnetic resonance and climbing-image nudged elastic band calculations.","description":"The development of advanced anode materials is critical for improving the performance of lithium-ion batteries. Ti<sub>2</sub>CO<sub>2</sub> 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 Ti<sub>2</sub>CO<sub>2</sub>. 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","dates":{"release":"2025-01-01T00:00:00Z","publication":"2025 Nov","modification":"2026-06-06T07:30:19.457Z","creation":"2026-06-06T03:06:44.396Z"},"accession":"S-EPMC12670069","cross_references":{"pubmed":["41341757"],"doi":["10.1039/d5ra07509b"]}}