超级电容器
化学物理
离子
电极
碳纤维
电容
材料科学
纳米孔
吸附
电化学
表面电荷
密度泛函理论
电荷(物理)
电荷密度
离子键合
纳米技术
化学工程
化学
物理化学
计算化学
复合材料
物理
有机化学
量子力学
复合数
工程类
作者
Romain Dupuis,Pierre-Louis Valdenaire,Roland J.‐M. Pellenq,Katerina Ioannidou
标识
DOI:10.1073/pnas.2121945119
摘要
Significance Nanoporous carbon texture makes fundamental understanding of the electrochemical processes challenging. Based on density functional theory (DFT) results, the proposed atomistic approach takes into account topological and chemical defects of the electrodes and attributes to them a partial charge that depends on the applied voltage. Using a realistic carbon nanotexture, a model is developed to simulate the ionic charge both at the surface and in the subnanometric pores of the electrodes of a supercapacitor. Before entering the smallest pores, ions dehydrate at the external surface of the electrodes, leading to asymmetric adsorption behavior. Ions in subnanometric pores are mostly fully dehydrated. The simulated capacitance is in qualitative agreement with experiments. Part of these ions remain irreversibly trapped upon discharge.
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