Density-Potential Functional Theory of Electrochemical Double Layers: Calibration on the Ag(111)-KPF₆ System and Parametric Analysis.

ABSTRACT: The density-potential functional theory (DPFT) of electrochemical double layer (EDL) is upgraded by adopting (generalized) gradient approximations for kinetic, exchange, and correlation functionals of metal electrons. A new numerical scheme that is more stable and converges faster is proposed to solve the DPFT model. The DPFT model is calibrated with existing differential double-layer capacitance (C_dl) data of the EDL at Ag(111)-KPF₆ aqueous interface at five concentrations at room temperature. Metal electronic effects are essential to explain why the two peaks of the camel-shaped C_dl curves are almost symmetric in spite of the size difference of the hydrated cations and anions. A systematic parametric analysis is then conducted in terms of ke

SUBMITTER: Huang J 

PROVIDER: S-EPMC9933430 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature