Properties and Structural Arrangements of the Electrode Material CuDEPP during Energy Storage,Energy Technology

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Properties and Structural Arrangements of the Electrode Material CuDEPP during Energy Storage
Energy Technology ( IF 3.6 ) Pub Date : 2020-06-26 , DOI: 10.1002/ente.202000388
Christoph Karsten Jung _{1,

2,

3} , Daniel Stottmeister ₁ , Timo Jacob _{1,

2,

3}

Affiliation

Devices for electrical energy storage need to provide high energy yields and output power, guaranteeing at the same time safety, low costs, and long operation times. The porphyrin CuDEPP [5,15‐bis(ethynyl)‐10,20‐diphenylporphinato] copper(II) is a promising electrode material for various battery systems both as anode and cathode. While its functionality has been demonstrated experimentally, there is no atomistic information as to why CuDEPP expresses these interesting properties or how the incorporation of ions affects its structure so far. To answer these questions, CuDEPP is investigated using density functional theory (DFT). Starting with the smallest possible unit (i.e., a single molecule), the spatial dimensionality of the structure is successively increased by studying: 1) di‐ and trimers, 2) molecular stacking in a 1D chain, 3) extending these chains to planar CuDEPP sheets, and finally 4) a three‐dimensionally extended polymer structure. Having thoroughly investigated the isolated properties of the CuDEPP material itself, afterward the insertion (or intercalation) of different ions (including Li, Mg, and Na) is studied, to understand the energetics, diffusion barriers, and structural changes (e.g., volume expansion) within the CuDEPP host material.

中文翻译：

储能期间电极材料CuDEPP的性质和结构安排

用于电能存储的设备需要提供高的能量产量和输出功率，同时确保安全性，低成本和长运行时间。卟啉CuDEPP [5,15-双（乙炔基）-10,20-二苯基卟啉]铜（II）是用于各种电池系统的阳极和阴极电极材料。尽管已经通过实验证明了它的功能，但是到目前为止，还没有关于CuDEPP为什么表达这些有趣特性或离子的结合如何影响其结构的原子信息。为了回答这些问题，使用密度泛函理论（DFT）对CuDEPP进行了研究。从最小的可能单位（即单个分子）开始，通过研究以下内容，结构的空间维数将不断增加：1）二聚体和三聚体； 2）一维链中的分子堆叠；3）将这些链延伸到平面的CuDEPP片材上，最后4）三维延伸的聚合物结构。在彻底研究了CuDEPP材料本身的隔离特性之后，研究了不同离子（包括Li，Mg和Na）的插入（或嵌入），以了解其能量，扩散势垒和结构变化（例如体积膨胀））放入CuDEPP主体材料中。

更新日期：2020-06-26

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