Modeling, understanding, and screening fast lithium-ion conductors for solid-state electrolytes
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Equilibrium positions on the Li+-PEO and on the Cu++-PEO ground state potential energy surfaces have been determined by ab initio molecular dynamics. Our results confirm the previously proposed jump mechanism for ion diffusion in polymer electrolytes. The ...
A new generation of high power Li-ion batteries that avoid carbon as anodic material replacing it with the spinel Li4Ti5O12 has been studied in this work. For these new Li-ion cells new electrolyte compositions can be considered. The main work of this thes ...
A high power density and high capacity primary or secondary electrochemical generator in which at least one electrode (1,2) is composed of an electrically active solid material, said electrode having a mesoporous texture forming a bicontinuous junction of ...
LiMn2O4 is one of the important cathode material for rechargeable lithium batteries. Standard ab initio studies within local density approximation (LDA) and generalized gradient approximation (GGA) are not able to reproduce the intrinsic insulating electro ...
With the aim of improving the rate capability and the safety of nanocrystalline Li4Ti5O12-based high power lithium ion batteries, two high boiling point nitrile-based electrolytes namely, 3-ethoxypropionitrile (CH3CH2OCH2CH2CN, EPN)/1 M LiTFSI and 3-(2,2,2 ...
We review herein several important aspects of surface chemistry in Li-ion batteries, and discuss the use of ionic liquids (ILs) for rechargeable Li batteries. We explored the suitability of ILs for 5 V cathodes and Li-graphite anodes. Some advantages of th ...
Forward biasing of transparent nanocryst. TiO2 (anatase) films in lithium ion-contg. org. electrolytes leads to rapid and reversible coloration due to electron accumulation and Li+ intercalation in the anatase lattice. Absorption of >90% light throughout t ...
Local density functional theory within the framework of the Car-Parrinello method has been used to study the structural parameters and the energetics of offretite, when a Si4+ ion is substituted by (Al3+, H+). The calculations have been performed on a peri ...