The Air Stability of Sodium Layered Oxide NaTMO₂ (100) Surface Investigated via DFT Calculations.

ABSTRACT: Air stability caused by the H₂O/CO₂ reaction at the layered oxide NaTMO₂ surface is one of the main obstacles to commercializing sodium-ion batteries (SIBS). The H₂O and CO₂ adsorption properties on the (100) surface of sodium layered transition metal oxide NaTMO₂ (TM = Co, Ni, Mo, Nd) are calculated using the DFT method to study the surface air stability. This study showed that the material bulk phase (symmetry), surface site, element type, and surface termination are all (though not the only) important factors that affect the adsorption strength. Contrary to previous studies, the P phase is not always more air-stable than the O phase; our calculations showed that the NaNiO₂ O phase is more stable than the P phas

SUBMITTER: Li H 

PROVIDER: S-EPMC12299609 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature