Li Rong, Chen Changguo, Liang Guoming, Yu Danmei. The Quantum Chemical DV-Xα Study on the Electronic Structure of Doping Cobalt Electrode Material for Lithium Ion Battery[J]. Chinese Journal of Chemical Physics , 2004, 17(5): 567-571. doi: 10.1088/1674-0068/17/5/567-571
Citation: Li Rong, Chen Changguo, Liang Guoming, Yu Danmei. The Quantum Chemical DV-Xα Study on the Electronic Structure of Doping Cobalt Electrode Material for Lithium Ion Battery[J]. Chinese Journal of Chemical Physics , 2004, 17(5): 567-571. doi: 10.1088/1674-0068/17/5/567-571

The Quantum Chemical DV-Xα Study on the Electronic Structure of Doping Cobalt Electrode Material for Lithium Ion Battery

doi: 10.1088/1674-0068/17/5/567-571
  • Received Date: 2003-07-23
  • The electronic structures of electrode material LiMn2O4 and Li5Mn7CoO8 for the lithium ion battery are studied by employing an ab initio “atomic-basis + norm-conserving non-local pseudopotentias” method. The calculation results of the electronic structure of an ode material LiMn2O4 show that the valence band of LiMn2O4 are mainly made up of 3d atomic orbtics of Mn(8) and Mn(9), and 2 p atomic orbits of O(7), O(6) and O(4), while the conduction band contains essentially 3d orbits of Mn (8) and Mn (9), and 2p atomic orbits of O(7). At the same time, the computing results of electronic structure of electrode material Li5Mn7CoO8 indicate that the reversible capacity of the electrode can decrease and discharge voltage reduces in the cycling, and the net charge of partial lithium ions of the active electrode material and the interaction between lithium ions and oxygen ions increase. While the cycling performance of the anode can improve due to the structural stabilization of the material Li5Mn7CoO8 corresponding to the decrease of the valence band width and enhancement of the Co-O bond.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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The Quantum Chemical DV-Xα Study on the Electronic Structure of Doping Cobalt Electrode Material for Lithium Ion Battery

doi: 10.1088/1674-0068/17/5/567-571

Abstract: The electronic structures of electrode material LiMn2O4 and Li5Mn7CoO8 for the lithium ion battery are studied by employing an ab initio “atomic-basis + norm-conserving non-local pseudopotentias” method. The calculation results of the electronic structure of an ode material LiMn2O4 show that the valence band of LiMn2O4 are mainly made up of 3d atomic orbtics of Mn(8) and Mn(9), and 2 p atomic orbits of O(7), O(6) and O(4), while the conduction band contains essentially 3d orbits of Mn (8) and Mn (9), and 2p atomic orbits of O(7). At the same time, the computing results of electronic structure of electrode material Li5Mn7CoO8 indicate that the reversible capacity of the electrode can decrease and discharge voltage reduces in the cycling, and the net charge of partial lithium ions of the active electrode material and the interaction between lithium ions and oxygen ions increase. While the cycling performance of the anode can improve due to the structural stabilization of the material Li5Mn7CoO8 corresponding to the decrease of the valence band width and enhancement of the Co-O bond.

Li Rong, Chen Changguo, Liang Guoming, Yu Danmei. The Quantum Chemical DV-Xα Study on the Electronic Structure of Doping Cobalt Electrode Material for Lithium Ion Battery[J]. Chinese Journal of Chemical Physics , 2004, 17(5): 567-571. doi: 10.1088/1674-0068/17/5/567-571
Citation: Li Rong, Chen Changguo, Liang Guoming, Yu Danmei. The Quantum Chemical DV-Xα Study on the Electronic Structure of Doping Cobalt Electrode Material for Lithium Ion Battery[J]. Chinese Journal of Chemical Physics , 2004, 17(5): 567-571. doi: 10.1088/1674-0068/17/5/567-571

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