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首页> 外文期刊>International Journal of Electrochemical Science >First Principles Design of Anthraquinone Derivatives in Redox Flow Batteries
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First Principles Design of Anthraquinone Derivatives in Redox Flow Batteries

机译：氧化还原液流电池中蒽醌衍生物的第一性原理设计

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The redox flow battery (RFB), which is famous for its low cost and durability, could improve the utilization of renewable energy. We employed density functional calculations to calculate the intrinsic solubility of 9,10-anthraquinone derivatives and found that –OH groups could theoretically improve the solubility to exceed 5 mol L-1. Moreover, the reduction potential was calculated for 9,10- anthraquinone derivatives with –OH substitutions at different positions. 1,8-dihydroxyanthraquinone was found to exhibit excellent electrochemical activity, as validated by electrochemical measurements. The diffusion coefficient and kinetic rate constant were faster than those of conventional materials. This is a comparatively integral work that uses first principles calculations to efficiently determine the organic redox flow of battery materials.
机译：以低成本和耐用性着称的氧化还原液流电池（RFB）可以提高可再生能源的利用率。我们使用密度泛函计算来计算9,10-蒽醌衍生物的固有溶解度，发现–OH基团理论上可以提高溶解度，使其超过5 mol L-1。此外，计算了在不同位置被–OH取代的9,10-蒽醌衍生物的还原电位。发现1,8-二羟基蒽醌显示出优异的电化学活性，如通过电化学测量所证实的。扩散系数和动力学速率常数比常规材料快。这是一项比较完整的工作，它使用第一原理计算来有效地确定电池材料的有机氧化还原流量。

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