Structure of Lithium Peroxide
Structure of Lithium Peroxide
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DOI：
10.1021/jz201072b
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发表时间：
2011-10-06
影响因子：
5.7
通讯作者：
Fister, Tim T.
中科院分区：
文献类型：
--
作者：
Chan, Maria K. Y.;Shirley, Eric L.;Fister, Tim T.
锂氧化物物种的可靠鉴定，特别是过氧化锂（Li 2 O2），对锂空气电池的研究至关重要。以前的X射线衍射研究导致了Feher和Foppl提出的两种不同结构的Li 2 O2。在这封信中，我们使用以下X射线和第一性原理技术的组合来评估这些竞争的Li 2 O2结构：（i）高能X射线衍射（XRD），（ii）测量的非共振非弹性X射线散射（NIXS）光谱与使用Bethe-Salpeter方程（BSE）从第一原理计算的光谱的比较，和（iii）热化学数据与使用杂化泛函从密度泛函理论（DFT）计算获得的形成数据的比较。所有这三种方法都表明Foppl的提议是更合适的Li 2 O2结构。测量和计算的光谱和数据在这封信中提出的是有用的基准，为未来的表征Li 2 O2。部分：分子结构，量子化学，一般理论
The reliable identification of lithium oxide species, especially lithium peroxide (Li2O2), is of vital importance to the study of Li-air batteries. Previous X-ray diffraction studies of Li2O2 resulted in the proposal of two disparate structures by Feher and Foppl. In this Letter, we assess these competing Li2O2 structures using a combination of the following X-ray and first-principles techniques: (i) high-energy X-ray diffraction (XRD), (ii) comparisons of the measured nonresonant inelastic X-ray scattering (NIXS) spectra with those computed from first principles using the Bethe-Salpeter equation (BSE), and (iii) comparison of thermochemistry data with the formation enthalpies obtained from density functional theory (DFT) calculations using a hybrid functional. All three approaches result in the identification of Foppl's proposal as the more appropriate structure for Li2O2. The measured and computed spectra and data presented in this Letter are useful as benchmarks for future characterization of Li2O2.SECTION: Molecular Structure, Quantum Chemistry, General Theory