厚板
电解质
密度泛函理论
双层
氢
工作(物理)
电极
电子
电荷(物理)
原子物理学
分子物理学
化学
化学物理
计算化学
物理化学
热力学
物理
膜
量子力学
生物化学
有机化学
地球物理学
作者
Jan Rossmeisl,Egill Skúlason,Mårten E. Björketun,Vladimir Tripković,Jens K. Nørskov
标识
DOI:10.1016/j.cplett.2008.10.024
摘要
A detailed atomistic model based on density functional theory calculations is presented of the charged solid–electrolyte interface. Having protons solvated in a water bilayer outside a Pt(1 1 1) slab with excess electrons, we show how the interface capacitance is well described and how the work function can be related directly to the potential scale of the normal hydrogen electrode. We also show how finite-size effects in common periodic slab-type calculations can be avoided in calculations of activation energies and reaction energies for charge transfer reactions, where we use the Heyrovsky reaction for hydrogen oxidation over a Pt(1 1 1) electrode as an example.
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