C60 分子固体中锂和钠离子扩散的第一性原理研究,The Journal of Physical Chemistry C

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C60 分子固体中锂和钠离子扩散的第一性原理研究
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2022-03-01 , DOI: 10.1021/acs.jpcc.1c09269
Rachel Gorelik ₁ , Abu Asaduzzaman _{1,

2} , Venkateswara Rao Manga ₁ , Abhishek Thakur ₁ , Krishna Muralidharan _{1,

3}

Affiliation

基于C ₆₀的分子固体已显示出作为电极材料中的重要成分以及为碱离子电池中的固态电解质提供界面稳定性的前景。在室温下，固态C ₆₀晶体的特点是面心立方（FCC）结构，具有较大的间隙空隙，可以容纳和促进离子传输。在这方面，使用密度泛函理论 (DFT)，我们检查了锂离子和钠离子在 FCC C ₆₀晶格内的扩散。_{两种离子的基本扩散机制包括 C 60}内的间隙四面体和八面体空隙之间的运动格子。多个能量最小位点位于每个间隙空隙内，离子的扩散涉及空隙内和空隙之间的跳跃。离子扩散的限速步骤对应于四面体和八面体空隙之间的运动，并且各自的活化势垒被确定为锂的 0.34 eV 和钠的 0.28 eV。重要的是，评估的活化势垒与目前在碱离子电池中使用的固态电解质和电极材料相比具有优势。_{这些计算提供了对 C 60}晶格中碱离子扩散机制的深入了解，并且应该能够利用 C ₆₀作为碱离子电池的重要成分。

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A First-Principles Investigation of Lithium and Sodium Ion Diffusion in C60 Molecular Solids

C₆₀-based molecular solids have shown promise as important constituents in electrode materials as well as for providing interfacial stability for solid state electrolytes in alkali ion batteries. At room temperature, the solid state C₆₀ crystal is characterized by a face-centered cubic (FCC) structure, with large interstitial voids, which can accommodate and promote ion transport. In this regard, using density functional theory (DFT), we examined the diffusion of lithium and sodium ions within the FCC C₆₀ lattice. The underlying diffusion mechanism for both ions consisted of motion between interstitial tetrahedral and octahedral voids within the C₆₀ lattice. Multiple energy minimum sites were located within each interstitial void, and the diffusion of the ions involved jumps within voids as well as between voids. The rate-limiting step for ion diffusion corresponded to the motion between the tetrahedral and octahedral voids, and the respective activation barriers were determined to be 0.34 eV for lithium and 0.28 eV for sodium. Importantly, the evaluated activation barriers compare favorably with those of currently used solid state electrolytes and electrode materials in alkali ion batteries. These calculations provide insights into the diffusion mechanisms of alkali ions in C₆₀ lattices and should enable utilizing C₆₀ as important components for alkali-ion batteries.

更新日期：2022-03-01

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