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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >First-Principles Theory of Electrochemical Capacitance of Nanostructured Materials: Dipole-Assisted Subsurface Intercalation of Lithium in Pseudocapacitive TiO2 Anatase Nanosheets
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First-Principles Theory of Electrochemical Capacitance of Nanostructured Materials: Dipole-Assisted Subsurface Intercalation of Lithium in Pseudocapacitive TiO2 Anatase Nanosheets

机译：纳米结构材料电化学电容的第一性原理：伪电容性TiO2锐钛矿纳米片中锂的偶极辅助表面嵌入

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摘要

As the size of the material decreases to the nanoscale, the distinction between batteries and electrochemical capacitors becomes obscured. Here, a first-principles approach is developed to calculate electrochemical capacitance of nanomaterials. Using TiO2 anatase nanosheets interfaced with lithium ion-containing electrolytes as an example, we reveal a microscopic mechanism for lithium intercalation in this system, We demonstrate that a TiO2 nanosheet is a hybrid of super-capacitor and battery, possessing characteristics of both depending on electrode potential. At positive electrode potential above 2.2 V versus Li/Li~+, the system behaves as capacitor with the formation of electric double layers at the surface. As the electrode potential decreases below the threshold, lithium intercalation into the interior takes place, assisted by the surface electric dipole field. Our findings provide a coherent picture of how a transition from pure capacitors to batteries or pseudocapacitors occurs in these nanostructured materials.
机译：随着材料的尺寸减小到纳米级，电池和电化学电容器之间的区别变得模糊。在这里，开发了第一性原理方法来计算纳米材料的电化学电容。以TiO2锐钛矿纳米片与含锂离子的电解质为界面，举例说明了该体系中锂嵌入的微观机理，证明了TiO2纳米片是超级电容器和电池的混合体，两者均取决于电极潜在。在高于Li / Li〜+的2.2 V的正电极电势下，该系统可充当电容器，并在表面形成双电层。当电极电位降低到阈值以下时，在表面电偶极子场的辅助下，锂嵌入到内部。我们的发现为这些纳米结构材料如何发生从纯电容器到电池或伪电容器的过渡提供了连贯的画面。

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