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First-Principles Studies of Li4Ti5O12 Anode Material for Lithium Ion Batteries

Author: ZhongZhiYong
Tutor: OuYangChuYing
School: Jiangxi Normal University
Course: Theoretical Physics
Keywords: Lithium ion battery First-principles calculations Li4Ti5O12 anode material Lithium intercalation Surface Electronic structure
CLC: TM912
Type: Master's thesis
Year: 2009
Downloads: 269
Quote: 3
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Abstract


Using first-principles pseudopotential method based on density functional theory combined with the generalized gradient approximation method to study the following three aspects : First, the atomic geometry and electronic structure of the body relative to the lithium-ion battery anode material Li4Ti5O12 a theoretical study . Given its structure, density of states , charge density distribution and the energy band structure . This work is on the one hand in order to obtain of Li4Ti5O12 the theoretical lattice constant , on the other hand , by comparison with other theoretical and experimental methods , PAW GGA method we use to verify the reasonableness . The results confirmed that the calculation results of the thesis and other theoretical and experimental results are in line with the good . Second, the use of first-principles carried out a detailed study of the lithium-ion battery anode material Li4Ti5O12 lithium-rich system the Li4 xTi5O4 electronic structure and local structure , also detailed calculation and analysis of the total density of states of the system and sub- wave state density, the results show that Li4Ti5O12 can last for lithium intercalation into Li8.5Ti5O12 state , relative to conventional Li7Ti5O12 lithium insertion state , its theoretical capacity is increased to 1.5 times . Third, the use of simulation based on first principles method of density functional theory (DFT) the Li4Ti5O12 system ( 100) , (110 ) and (111 ) , three surface . The results indicate that the (100) surface is most stable terminal , in addition, different from the density of states of the density of states of the surface layer of the titanium atom and the corresponding phase of the titanium atom , and the density of states and the body of the inner layer of titanium atom relative similarity .

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