T₂ occupancy as a descriptor for polysulfide conversion on spinel oxides.

ABSTRACT: Transition metal oxides with partially filled d orbitals serve as effective polysulfide conversion catalysts in lithium-sulfur batteries. Nonetheless, a predictive descriptor to elucidate their structure-activity relationship is still lacking. To fill this gap, here we investigate the occupancy of t₂ orbitals as a possible descriptor for the polysulfide conversion activity of spinel oxides. The electrochemical characterizations reveal a volcano relationship between t₂ occupancy and the polysulfide conversion activity of spinel oxides. The theoretical calculations indicate that the t₂ occupancy effect is associated with the ability of tetrahedral cations to cleave S-S bonds and form Li-S bonds. As such, Mn_0.5Co_0.5Cr₂O_4</

SUBMITTER: Xie W 

PROVIDER: S-EPMC12500851 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature