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First-Principles Studies of Blacl Phosphorus and LiMn2O4 as Electrode Material for Lithium Ion Batteries

Author: ZengXiangMing
Tutor: OuYangChuYing
School: Jiangxi Normal University
Course: Condensed Matter Physics
Keywords: Lithium Ion Batteries First Principles Calculation Black Phosphorus LiMn2O4 Electronic Structure Diffusion Energy Batteries
CLC: TM912
Type: Master's thesis
Year: 2011
Downloads: 18
Quote: 0
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Based on density functional theory (DFT), we mainly investigated lithium ionic dynamics performance in black phosphorus and oxidation states of Mn atoms at LiMn2O4 (001) surfaces.1. Electronic and atomic structures of LiP5, Li3P7 and LiP, which are formed in the process of lithium intercalation into black phosphorus, have been systematically studied and analyzed using first-principles ultrasoft pseudopotentials method based on the density functional theory. We simulated the diffusion of lithium ions in the LiP5, Li3P7 and LiP materials using CINEB(Climbing Images Nudged Elastic Band)method, and the diffusion activation energy of lithium ions are obtained through theoretical calculation. Through the analysis of the diffusion barrier and diffusion pathways, we predicted the lithium ion conduction behavier in black phosphorus during charge and discharge process, and this provides useful information for future theoretical and experimental research.2. The electronic structures of bulk and (001) surfaces ofλ-MnO2 and LiMn2O4 have been studied with density functional theory. Inλ-MnO2, the Mn oxidation state is +4 both in the bulk and at the (001) surface. In LiMn2O4, however, Mn atoms exhibit mixed Mn3+/Mn4+ oxidation states in the bulk, while only Mn3+ at the (001) surface, due to lower coordination with O atoms. The technically undesired Mn3+ ions form at LixMn2O4 (001) even for very small Li concentrations. Upon covering the LiMn2O4 (001) surface with Al2O3, the oxidation state of surface Mn atoms changes from +3 to +4, which explains the improved performance of coated LiMn2O4 cathodes in Li-ion batteries.

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CLC: > Industrial Technology > Electrotechnical > Independent power supply technology (direct power) > Battery
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