Electron-rich graphite-like electrode: stability vs. voltage for Al batteries†,Journal of Materials Chemistry A

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Electron-rich graphite-like electrode: stability vs. voltage for Al batteries†
Journal of Materials Chemistry A ( IF 10.7 ) Pub Date : 2018-05-11 00:00:00 , DOI: 10.1039/c8ta01820k
Preeti Bhauriyal _{1,

2,

3,

4} , Priyanka Garg _{1,

2,

3,

4} , Mahendra Patel _{1,

2,

3,

4} , Biswarup Pathak _{1,

2,

3,

4,

5}

Affiliation

The development of efficient Al batteries is hindered by the major challenge of finding advanced electrode materials, which can deliver higher voltage and storage capacities with ultra-fast charge/discharge rates. Herein, the first principle calculations are used to comparatively study the cathode applicabilities of 3D C₃N bulk, 2D C₃N bilayer and 1D C₃N nanotubes for Al batteries and to investigate the effect of the dimensions of the cathode on the electrochemical properties of the battery. We observe that all three phases of C₃N behave in a similar way to those of the graphite counterpart by initiating the charge transfer from the C₃N system to intercalated AlCl₄. However, an improved diffusivity and storage capacity are obtained for the 1D C₃N nanotubes and 2D C₃N bilayer as compared to those for the 3D C₃N bulk phase in the Al battery. A detailed discussion of stability vs. voltage for the AlCl₄ intercalated systems reveals the fact that the electron-donating ability of the C₃N system, when compared to that of graphite, results in stronger binding between AlCl₄ and the C₃N system, which results in a lower net voltage in the Al battery. In this regard, a 1D electron-deficient system with adequate stability towards AlCl₄ intercalation can be a superior choice to obtain high voltage in Al batteries when compared to that obtained by using graphite. We believe that our present study will be helpful in understanding the working mechanism of Al batteries and the development of high-voltage Al battery electrodes with adequate stability.

中文翻译：

富电子类石墨电极：铝电池的稳定性与电压的关系†

寻找高级电极材料的主要挑战阻碍了高效铝电池的发展，该电极材料可以超高的充电/放电速率提供更高的电压和存储容量。本文中，第一原理计算用于比较研究3D C ₃ N本体，2D C ₃ N双层和1D C ₃ N纳米管在铝电池中的阴极适用性，并研究阴极尺寸对电化学性能的影响。电池。我们观察到，C ₃ N的所有三相均通过引发从C ₃ N系统到嵌入的AlCl ₄的电荷转移而以与石墨对应相类似的方式运行。然而，与Al电池中的3D C ₃ N本体相相比，对于1D C ₃ N纳米管和2D C ₃ N双层而言，获得了改善的扩散率和存储容量。对于AlCl ₄插层体系的稳定性与电压的详细讨论揭示了一个事实，即与石墨相比，C ₃ N体系的供电子能力导致AlCl ₄与C ₃ N体系之间的结合力更强，这会导致铝电池的净电压降低。在这方面，一维电子不足的系统对AlCl ₄具有足够的稳定性与使用石墨相比，插层法是在Al电池中获得高电压的更好选择。我们相信，本研究将有助于理解铝电池的工作机理以及具有足够稳定性的高压铝电池电极的开发。

更新日期：2018-05-11

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