Li+ extraction reactions with spinel-type LiM0.5Mn1.5O4 (M=Ti, Fe) and their electronic structures
作者： Yang-Soo Kim , Kwang-Soo No , Kang-Sup Chung , Jae-Chun Lee , Kenta Ooi
DOI: 10.1016/S0167-577X(03)00279-9
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摘要: Abstract Li + extraction reactions with spinel-type LiM 0.5 Mn 1.5 O 4 (M=Ti, Fe) in an aqueous phase were examined using chemical and X-ray diffraction (XRD) analysis. Their electronic structures bonding properties also studied a discrete variational (DV)-Xα molecular orbital method cluster model of (Li 5 M 24 42 ) 19+ . In the process reaction, showed topotactic mainly through ion exchange mechanism, extracted samples indicated high selectivity large capacity for among 3 d transition metal ions. order to examine net charge magnitude covalent bondings, Mulliken's population analysis was thoroughly conducted. Its results that approximately 0.75, regardless M-species. The bond overlap (BOP) MO same as MnO these compounds, BOP FeO smaller than TiO bonds because anti-bonding interaction greater TiO.
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