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Valence Electronic Structure of Li2O2, Li2O, Li2CO3, and LiOH Probed by Soft X-ray Emission Spectroscopy
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2017-03-01 00:00:00 , DOI: 10.1021/acs.jpcc.6b11119 Aline Léon , Andy Fiedler , Monika Blum 1 , Andreas Benkert 2 , Frank Meyer 2 , Wanli Yang 3 , Marcus Bär 4, 5 , Frieder Scheiba , Helmut Ehrenberg , Lothar Weinhardt 1, 6 , Clemens Heske 1, 6
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2017-03-01 00:00:00 , DOI: 10.1021/acs.jpcc.6b11119 Aline Léon , Andy Fiedler , Monika Blum 1 , Andreas Benkert 2 , Frank Meyer 2 , Wanli Yang 3 , Marcus Bär 4, 5 , Frieder Scheiba , Helmut Ehrenberg , Lothar Weinhardt 1, 6 , Clemens Heske 1, 6
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The valence electronic structures of Li2CO3, Li2O, Li2O2, and LiOH were determined by soft X-ray emission spectroscopy (XES) at the oxygen K-edge. To ensure the collection of representative high-quality spectra, beam damage effects were characterized, and their influence on the spectral characteristics was minimized by limiting the exposure time (i.e., scanning the sample under the X-ray beam). We find that the spectral shapes of the four spectra are very compound-specific and allow an unambiguous speciation of these compounds. The emission lines are discussed and assigned based on published calculated oxygen-derived partial density of states. It is shown that the oxygen emission of Li2CO3, Li2O, Li2O2, and LiOH in the upper valence band is mainly related to the s- and p-like states of the carbonate anion CO32–, the p-like states of the oxide anion O2–, the p-like states of the peroxide anion O22–, and the π-like character of the OH– group, respectively. This work thus creates the basis for XES studies of the chemical reaction mechanism in energy storage devices involving these key compounds.
中文翻译：
软X射线发射光谱探测Li 2 O 2，Li 2 O，Li 2 CO 3和LiOH的价电子结构
Li 2 CO 3，Li 2 O，Li 2 O 2和LiOH的价电子结构是通过软X射线发射光谱（XES）在氧K边缘处确定的。为了确保收集有代表性的高质量光谱，对光束损伤效应进行了表征，并通过限制曝光时间（即在X射线束下扫描样品）将其对光谱特性的影响最小化。我们发现这四个光谱的光谱形状是非常特定于化合物的，并允许这些化合物的明确形态。基于已发布的计算得出的氧衍生态的部分密度，对发射线进行了讨论和分配。结果表明Li 2的氧排放高价带中的CO 3，Li 2 O，Li 2 O 2和LiOH主要与碳酸根阴离子CO 3 2–的s和p态有关，与氧化阴离子O的p状有关。2 –，过氧阴离子O 2 2 –的p状和OH –基的π状。因此，这项工作为XES研究涉及这些关键化合物的储能装置中的化学反应机理奠定了基础。
更新日期：2017-03-01
中文翻译：
软X射线发射光谱探测Li 2 O 2，Li 2 O，Li 2 CO 3和LiOH的价电子结构
Li 2 CO 3，Li 2 O，Li 2 O 2和LiOH的价电子结构是通过软X射线发射光谱（XES）在氧K边缘处确定的。为了确保收集有代表性的高质量光谱，对光束损伤效应进行了表征，并通过限制曝光时间（即在X射线束下扫描样品）将其对光谱特性的影响最小化。我们发现这四个光谱的光谱形状是非常特定于化合物的，并允许这些化合物的明确形态。基于已发布的计算得出的氧衍生态的部分密度，对发射线进行了讨论和分配。结果表明Li 2的氧排放高价带中的CO 3，Li 2 O，Li 2 O 2和LiOH主要与碳酸根阴离子CO 3 2–的s和p态有关，与氧化阴离子O的p状有关。2 –，过氧阴离子O 2 2 –的p状和OH –基的π状。因此，这项工作为XES研究涉及这些关键化合物的储能装置中的化学反应机理奠定了基础。
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