Abstract
We present an isotropic (Ueff) and anisotropic (U–J) Hubbard and van der Waals (vdW)-corrected density functional theory study of bulk and low-index surfaces of lithium manganese oxide LiMn2O4 (LMO), a promising cathode material for high-power Li-ion batteries. Use of anisotropic (U–J) corrections in the simulation of bulk LMO leads to improved agreement with available experimental data, whereas vdW corrections do not affect the results. Carefully converged relaxation of slab geometries indicates that when vdW corrections are included the spinel-reconstructed Li-terminated (111) surface is always energetically favored for both Ueff and (U–J) methods regardless of the LMO phase. In contrast, neglect of vdW corrections leads to the (001) surface in orthorhombic phase being favored when applying (U–J) corrections. Independent of the simulation protocol and crystalline phase, (111) truncation, reconstructed or not, promotes LMO disproportionation and appearance of Mn2+ cations without the need of any chemical...
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