Trisulfide-Bond Acenes for Organic Batteries.,Angewandte Chemie International Edition

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Trisulfide-Bond Acenes for Organic Batteries.
Angewandte Chemie International Edition ( IF 16.1 ) Pub Date : 2019-08-07 , DOI: 10.1002/anie.201906301
Peng Hu _{1,

2} , Xuexia He ₃ , Man-Fai Ng ₄ , Jun Ye ₄ , Chenyang Zhao ₂ , Shancheng Wang ₂ , Kejie Tan ₂ , Apoorva Chaturvedi ₂ , Hui Jiang ₂ , Christian Kloc ₂ , Wenping Hu ₅ , Yi Long _{2,

6}

Affiliation

The molecular design of organic battery electrodes is a big challenge. Here, we synthesize two metal-free organosulfur acenes and shed insight into battery properties using first-principles calculations. A new zone-melting chemical-vapor-transport (ZM-CVT) apparatus was fabricated to provide a simple, solvent-free, and continuous synthetic protocol, and produce single crystals of tetrathiotetracene (TTT) and hexathiapentacene (HTP) at a large scale. Single crystals of HTP showed better Li-ion battery performance and higher cycling stability than those of TTT. A two-step, three-electron lithiation mechanism instead of the commonly depicted two-electron mechanism is proposed for the HTP Li-ion battery. The superior performance of HTP is linked to unique trisulfide bonding scenarios, which are also responsible for the formation of empty channels along the stacking direction. In-depth theoretical analysis suggests that organosulfur acenes are potential prototypes for organic battery materials with tunable properties, and that the tuning of sulfur bonds is critical in designing these new materials.

中文翻译：

用于有机电池的三硫键并苯。

有机电池电极的分子设计是一个巨大的挑战。在这里，我们合成了两个不含金属的有机硫并苯，并使用第一性原理对电池性能进行了深入了解。制造了一种新的区域熔融化学蒸气传输（ZM-CVT）装置，以提供简单，无溶剂和连续的合成方案，并大规模生产四硫并四苯（TTT）和六硫杂并五苯（HTP）的单晶。。与TTT相比，HTP单晶显示出更好的锂离子电池性能和更高的循环稳定性。对于HTP锂离子电池，提出了一种两步三电子锂化机制，而不是通常描述的两电子机制。HTP的卓越性能与独特的三硫键结合方案相关，它们也负责沿堆叠方向形成空通道。深入的理论分析表明，有机硫并苯是具有可调性的有机电池材料的潜在原型，并且硫键的调节对于设计这些新材料至关重要。

更新日期：2019-08-07

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