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首页> 外文期刊>Bulletin of the American Physical Society >APS -APS March Meeting 2017 - Event - Identifying a descriptor for d-orbital delocalization in cathodes of Li batteries based on x-ray Compton scattering
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APS -APS March Meeting 2017 - Event - Identifying a descriptor for d-orbital delocalization in cathodes of Li batteries based on x-ray Compton scattering

机译：APS -APS 2017年3月会议-活动-基于X射线康普顿散射识别锂电池阴极d轨道离域的描述符

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摘要

We discuss how x-ray Compton scattering spectra can be used for investigating the evolution of electronic states in cathode materials of Li batteries under the lithiation/delithiation process. In particular, our analysis of the Compton spectra taken from polycrystalline Li$_x$CoO$_2$ samples shows that the spectra are dominated by the contribution of the O $2p$ redox orbital. We identify a distinct signature of Co $3d$ orbital delocalization, which is tied directly to the conductivity of the material, providing a descriptor [1] based on Compton spectra for monitoring the lithiation range with improved conductivity and kinetics for electrochemical operation. Our study demonstrates that Compton scattering spectroscopy can provide a window for probing complex electronic mechanisms underlying the charging and discharging processes in Li-battery materials. $mbox{[1] B. Barbiellini {em et al.} Applied Physics Letters {f 109} , 073102 (2016)}$
机译：我们讨论了如何使用X射线康普顿散射光谱研究锂电池正极材料在锂化/脱锂过程中电子态的演化。特别地，我们对从多晶Li $ _x $ CoO $ _2 $样品中获得的康普顿光谱的分析表明，光谱受O $ 2p $氧化还原轨道的贡献所支配。我们确定了Co $ 3d $轨道离域的独特特征，该特征直接与材料的电导率相关，提供了基于Compton光谱的描述符[1]，用于监测锂化范围，并改善电导率和电化学操作的动力学。我们的研究表明，康普顿散射光谱学可以为探测锂电池材料充电和放电过程中的复杂电子机制提供一个窗口。 $ mbox {[1] B. Barbiellini {em等。} Applied Physics Letters {f 109}，073102（2016）} $

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