Activation and stabilization mechanisms of anionic redox for Li storage applications: Joint experimental and theoretical study on Li2TiO3–LiMnO2 binary system

Elucidating Influence of Mg‐ and Cu‐Doping on Electrochemical Properties of O3‐Nax[Fe,Mn]O2 for Na‐Ion Batteries

“…[29] The peak enhancement indicates higher TM-O covalency and oxidation of TM ions through electron transfer from oxide ions as reported for Li x Ni 0.8 Co 0.15 Al 0.05 O 2 , [31] Li x Nb 0.3 Fe 0.4 O 2 , [33] and Li 1.2-x Ti 0.4 Mn 0.4 O 2 . [34] Shrinkage of FeO distance upon charging (Figure 3c) is consistent with the increased FeO covalency. On the other hand, the later pre-edge peak is observed at 529-531 eV where an absorption peak is similarly observed in Li 2 O 2 [33] as seen in Figure 4c,d.…”

“…On the other hand, the later pre‐edge peak is observed at 529–531 eV where an absorption peak is similarly observed in Li 2 O 2 [ 33 ] as seen in Figure 4c,d. The pre‐edge peak in O3‐Na 5/6 FeMn and O3‐FeMnMg is ascribed to the unoccupied π‐type O 2p‐TM 3d hybrid orbitals having predominant O 2p character, [ 29,34 ] and the enlargement is confirmed in 4.0 to 4.3 V as well as in pristine to 4.0 V. These two pre‐peaks disappear during the subsequent discharge process. This fact proves the reversible contribution of anion redox of oxide ions in the charge and discharge in O3‐Na 5/6 FeMn and O3‐FeMnMg accompanied with changing in bonding character of the TM‐O covalency and ionicity.…”

First-principles study of the morphology and surface structure of LaCoO3 and La0.5Sr0.5Fe0.5Co0.5O3 perovskites as air electrodes for solid oxide fuel cells

“…Monte Carlo techniques are often utilized to counter the above-mentioned disadvantages [46]; however, the parameterization of interactions is always challenging, particularly for a slab model. In this study, the configuration was determined via a GA approach by optimizing the La/Sr (at Perovskite-A site) and Co/Fe (at Perovskite-B site) arrangements, where the GA did not require the interaction parameters (all the calculations were performed using DFT approaches), which is in-line with our previous reports [47][48][49][50][51][52]. The exact computational compositions, used for the GA approach, were La 8 Sr 8 Co 8 Fe 8 O 48 and La 10 Sr 10 Co 10 Fe 10 O 60 for the bulk, and the {110} and {1-10} surface models of LSCF5555, respectively.…”

Nanostructured LiMnO2 with Li3PO4 Integrated at the Atomic Scale for High-Energy Electrode Materials with Reversible Anionic Redox

“…Consequently, Li ions in these electrochemically inactive compounds are activated with anionic redox. 11 , 20 …”