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Spinel LiMnO and multidoped spinel LiMnCoCrNiFeO were synthesized by the glycine-nitrate method and coated with lithium borosilicate (LBS) in order to enhance the electrochemical performance at room temperature. The structure and electrochemical performance of all samples were characterized by inductively coupled plasma-mass spectrometer (ICP-MS), X-ray diffraction (XRD), differential thermal analysis/thermogravimetry (DTA/TG), scanning electron microscopy (SEM), energy dispersive X-ray analysis (EDX), atomic force microscopy (AFM) and galvanostatic charge-discharge measurements. The XRD analysis shows that the samples exhibit a pure spinel phase. The SEM results indicated that LBS particles had encapsulated the surface of the undoped and multidoped LiMnO without causing any structural change. The charge-discharge tests showed that LiMnCoCrNiFeO displays better cycling performance than the pristine LiMnO at room temperature. However, in the same conditions, LBS-coated LiMnCoCrNiFeO and LiMn O have better cycling performance than uncoated samples. The results suggest that multidoped and LBS-coated LiMnO could develop into a promising cathode material for lithium ion batteries. [ABSTRACT FROM AUTHOR]

First-principles prediction of enhancement in the electrochemical potential of LiCoO with aluminum substitution has been realized through earlier experiments. For safer and less expensive Li-ion batteries, it is desirable to have a similar enhancement for alternative cathode materials, LiFePO and LiCoPO. Here, we present first-principles density functional theory based analysis of the effects of aluminum substitution on electrochemical potential of LiCoO, LiFePO and LiCoPO. While Al substitution for transition metal results in increase in electrochemical potential of LiCoO, it leads to reduction in LiFePO and LiCoPO. Through comparative topological analysis of charge density of these materials, we identify a ratio of Bader charges that correlates with electrochemical potential and determine the chemical origin of these contrasting effects: while electronic charge from lithium is transferred largely to oxygen in LiCoO, it gets shared by the oxygen and Co/Fe in olivine phosphates due to strong covalency between O and Co/Fe. Our work shows that covalency of transition metal-oxygen bond plays a key role in determining battery potential. [ABSTRACT FROM AUTHOR]