Density functional theory study of lithium intercalation for 5 V LiNi0.5Mn1.5O4 cathode materials
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| Title: | Density functional theory study of lithium intercalation for 5 V LiNi |
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| Authors: | Yi, Ting-Feng tfyihit@163.com, Zhu, Yan-Rong1, Zhu, Rong-Sun1 |
| Source: | Solid State Ionics. Nov2008, Vol. 179 Issue 38, p2132-2136. 5p. |
| Subjects: | Density functionals, Clathrate compounds, Lithium compounds, Cathodes, Precipitation (Chemistry), Spinel group, Electrochemical analysis |
| Abstract: | Abstract: LiMn2O4 and LiNi0.5Mn1.5O4 spinel cathode materials powder was successfully synthesized by an ultrasonic-assisted co-precipitation (UACP) method. The geometry structures of LiMn2O4 and LiNi0.5Mn1.5O4 are successful optimized and the corresponding electronic structures are then calculated by density functional theory (DFT) plane-wave pseudopotential method. The initial discharge capacity of LiMn2O4 and LiNi0.5Mn1.5O4 are 130.9 and 130.5 mAh·g−1, respectively. The calculated average voltages of Li x Mn2O4 and Li x Ni0.5Mn1.5O4 at the range of 0≤ x ≤1 are 4.28 and 4.66 V, and the errors are 4.39% and 0.74% compared with electrochemical experiment value, respectively. The increase of voltage after doping is related with the different filling of electrons in M–O6 octahedron framework after the intercalation/deintercalation of Li+, and lithium element exists in spinel materials in form of ions. [Copyright &y& Elsevier] |
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| Database: | Engineering Source |
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