Computational Electrochemistry: The Aqueous Ru3+|Ru2+Reduction Potential

Computational Electrochemistry: The Aqueous Ru|Ru Reduction Potential

We present results of density functional calculations for the standard reduction potential of the Ru|Ru couple in aqueous solution. The metal cations are modeled as [Ru(H2O)n] q+ surrounded by continuum solvent (q = 2, 3; n = 6, 18). The continuum model includes bulk electrostatic polarization as well as atomic surface tensions accounting for the deviation of the second or third hydration shell...

Ab Initio Modeling of the Aqueous Electrochemistry of Nickel

A Cyclic Voltammetric Study of the Aqueous Electrochemistry of Some Anthraquinone Derivatives on Carbon Paste Electrode

The aqueous electrochemistry of a number of anthraquinone derivatives was studied by using cyclic voltammetry at the surface of carbon paste electrode (CPE). From measurements of the half-wave potential as a function of pH, the potential - pH diagrams were constructed for each compound. The values of formal potentials and the pK'a of some different redox and acid-base couples inv...

Computational electrochemistry: prediction of liquid-phase reduction potentials.

This article reviews recent developments and applications in the area of computational electrochemistry. Our focus is on predicting the reduction potentials of electron transfer and other electrochemical reactions and half-reactions in both aqueous and nonaqueous solutions. Topics covered include various computational protocols that combine quantum mechanical electronic structure methods (such ...

Solvent‐Mediated Control of the Electrochemical Discharge Products of Non‐Aqueous Sodium–Oxygen Electrochemistry

The reduction of dioxygen in the presence of sodium cations can be tuned to give either sodium superoxide or sodium peroxide discharge products at the electrode surface. Control of the mechanistic direction of these processes may enhance the ability to tailor the energy density of sodium-oxygen batteries (NaO2 : 1071 Wh kg(-1) and Na2 O2 : 1505 Wh kg(-1) ). Through spectroelectrochemical analys...