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Microscopic Insights into the Faradaic Reactions Effects on the Electric Double Layers
Chemical Engineering Science ( IF 4.7 ) Pub Date : 2020-04-01 , DOI: 10.1016/j.ces.2019.115452
Haiping Su , Cheng Lian , Alejandro Gallegos , Shengwei Deng , Yazhuo Shang , Honglai Liu , Jianzhong Wu

Abstract Oxygen-containing functional groups have strong effect on the electrochemical capacitive behavior of carbon electrodes and have been subjected to many experimental investigations. However, there are relatively few theoretical reports on the relation between the oxygen-containing functional groups and the capacitance of carbon supercapacitors. In this study, we present a simple molecular model to describe electric double layer (EDL) in the presence of Faradaic reactions. We find that electrodes modified with oxygen functional groups increase the Faradaic capacitance but have relatively little influence on the EDL capacitance. The theoretical predictions agree quantitatively with experimental observations. We hope that this joint model by combining quantum DFT and classical DFT could provide a theoretical routine to study pseudocapacitors.

中文翻译:

法拉第反应对双电层影响的微观洞察

摘要 含氧官能团对碳电极的电化学电容行为有很强的影响,已经进行了许多实验研究。然而,关于含氧官能团与碳超级电容器电容之间关系的理论报道相对较少。在这项研究中,我们提出了一个简单的分子模型来描述存在法拉第反应的双电层 (EDL)。我们发现用氧官能团修饰的电极增加了法拉第电容,但对 EDL 电容的影响相对较小。理论预测与实验观察在数量上一致。我们希望这种结合量子 DFT 和经典 DFT 的联合模型可以为研究赝电容器提供理论基础。
更新日期:2020-04-01
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