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The structural and electronic properties of cation doping on the spinel LiMn2O4 were investigated by the first-principles theory. The calculated results indicate that due to the formation energy of LiAl0.5Mn1.5O4 is the smallest, the structure of LiAl0.5Mn1.5O4 may be the most stable material, so the cycle performance may be the best. Both Cr-O and Sr-O bonds are longer than Co-O and Al-O bonds, thereby the cycle performance of LiAl0.5Mn1.5O4 and LiCo0.5Mn1.5O4 may be better. For LiCr0.5Mn1.5O4 and LiSr0.5Mn1.5O4, the charge density among Sr, Cr, Mn and O atoms decreases, so the partial charge from Sr, Cr, Mn and O atoms is centralized near Li-site atoms, which is beneficial to the transition of lithium. Therefore the electronic conductivity of LiCr0.5Mn1.5O4 and LiSr0.5Mn1.5O4 is improved. For LiAl0.5Mn1.5O4 and LiCo0.5Mn1.5O4, the charge overlap around Mn, Ni and O atoms significantly increased, the charge of Co, Al, Mn and O atoms formed Co-O, Al-O and Mn-O stable bonds, therefore LiAl0.5Mn1.5O4 and LiCo0.5Mn1.5O4 structural stability is dramatically increased and may behave better electronic properties and more capacity.

Structural and Electronic Properties of Cation Doping on the Spinel LiMn2O4: a First-Principles Theory