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Electronic Structure of LiCoO2 Surfaces and Effect of Al Substitution
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2019-04-02 , DOI: 10.1021/acs.jpcc.8b11661 Liang Hong , Linhua Hu , John W. Freeland 1 , Jordi Cabana , Serdar Öğüt , Robert F. Klie
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2019-04-02 , DOI: 10.1021/acs.jpcc.8b11661 Liang Hong , Linhua Hu , John W. Freeland 1 , Jordi Cabana , Serdar Öğüt , Robert F. Klie
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The surface properties of LiCoO2 nanoplatelets, and their chemical modifications with Al3+, were studied using combined experimental and theoretical approaches. Our model shows that the electronic structures of several LiCoO2 surface facets are significantly different from those of bulk LiCoO2, due to altered spin states of surface Co3+ atoms. O K-edge X-ray absorption revealed a prominent splitting of the Co 3d–O 2p states, which is attributed to the presence of intermediate-state and/or high-spin-state Co3+ at the surface. In particular, the nonpolar (104) surface with intermediate-spin-state Co3+ exhibits a strong two-dimensional character of splitting in these states, whereas the polar (001) surface with low-spin-state Co3+ has a similar electronic structure to bulk LiCoO2. Partial substitution of Co3+ by Al3+ through the formation of core–shell architectures increases the ratio of low-spin-state Co3+, resulting in a distinct change in the intensity ratio of the split Co 3d–O 2p states, as revealed by spectroscopy.
中文翻译：
LiCoO 2表面的电子结构和Al取代的影响
使用实验和理论相结合的方法研究了LiCoO 2纳米片的表面性质，以及其对Al 3+的化学修饰。我们的模型表明，由于表面Co 3+原子的自旋状态改变，多个LiCoO 2表面小平面的电子结构与块状LiCoO 2的电子结构显着不同。O K边缘的X射线吸收显示出Co 3 d -O 2 p态的明显分裂，这归因于表面存在中间态和/或高自旋态Co 3+。特别是，具有中间自旋态Co的非极性（104）表面3+在这些状态下表现出很强的二维分裂特性，而具有低自旋态Co 3+的极性（001）表面具有与块状LiCoO 2相似的电子结构。通过形成核-壳结构，用Al 3+部分取代Co 3+，增加了低自旋态Co 3+的比例，从而导致分裂的Co 3 d -O 2 p的强度比发生明显变化。光谱显示的状态。
更新日期：2019-04-03
中文翻译：
LiCoO 2表面的电子结构和Al取代的影响
使用实验和理论相结合的方法研究了LiCoO 2纳米片的表面性质，以及其对Al 3+的化学修饰。我们的模型表明，由于表面Co 3+原子的自旋状态改变，多个LiCoO 2表面小平面的电子结构与块状LiCoO 2的电子结构显着不同。O K边缘的X射线吸收显示出Co 3 d -O 2 p态的明显分裂，这归因于表面存在中间态和/或高自旋态Co 3+。特别是，具有中间自旋态Co的非极性（104）表面3+在这些状态下表现出很强的二维分裂特性，而具有低自旋态Co 3+的极性（001）表面具有与块状LiCoO 2相似的电子结构。通过形成核-壳结构，用Al 3+部分取代Co 3+，增加了低自旋态Co 3+的比例，从而导致分裂的Co 3 d -O 2 p的强度比发生明显变化。光谱显示的状态。
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