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arXiv 2104.03641cond-mat.mtrl-scicond-mat.soft
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固态锂离子电池用Li $_{3}$ ClO玻璃的结构表征和电子结构

Structural characterization and electronic structure of Li$_{3}$ClO glasses for solid-state Li-ion batteries

Young Won Choi, Moyses Araujo, Levente Vitos, Raquel Lizárraga

摘要:

能够满足基于间歇性能源的可持续能源系统前所未有的需求的储能技术需要新的电池材料。我们研究了高离子导体Li $_3$ ClO玻璃。在目前的工作中,我们使用第一原理方法来模拟玻璃的非晶结构。我们用径向分布函数、径向分布函数和配位数来表征这种结构。我们将它们与水晶相比较。将玻璃的电子结构与晶体材料的电子结构进行比较。玻璃的带隙与晶体的带隙相比似乎略微减小。我们还研究了玻璃对Li金属电极的化学稳定性。玻璃状电解质的电化学稳定性相对于Li金属进行评价。

英文摘要:

Energy storage technologies that can meet the unprecedented demands of a sustainable energy system based on intermittent energy sources require new battery materials. We investigate high ionic conductors, Li$_3$ClO glasses. In the present work we use a first principles method to model the amorphous structure of the glass. We characterize the structure by means of radial distribution functions, radial disctributions functions and coordination numbers. We compare to their crystalline counterparts. The electronic structure of the glass is compared to that of the crystalline material. The band gap of the glass appears to be slighly reduced compared to that of the crystal. We also investigate the chemical stability of the glass against Li metal electrode. The electrochemical stability of the glassy electrolite is evaluated against Li metal.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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