Atomistic Insights into Solid-State Phase Transition Mechanisms of P2-Type Layered Mn Oxides for High-Energy Na-Ion Battery Cathodes.

ABSTRACT: Mn-based layered oxides hold great promise as high-energy, cost-effective cathodes for sodium-ion batteries (NIBs), but repetitive Na⁺ cycling induces harmful phase transitions. Understanding these mechanisms is essential for designing better performing NIB cathodes. Applying density functional theory (DFT) and variable cell-nudged elastic band (VC-NEB) calculations, we provide atomistic insights into phase transformation pathways and energy barriers in P2-Na _x MnO₂ material and its Ni-doped variant. We reveal the key P2-to-OP4/O2 and P2-to-P2' transitions that occur across various sodiation levels, involving substantial rearrangements around the transition metal sites, with tetrahedral transition states accountable for energy barriers. Our analysis

SUBMITTER: Langella A 

PROVIDER: S-EPMC11915757 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature