Marcus–Hush–Chidsey theory of electron transfer applied to voltammetry: A review

Frequency and potential dependence of reversible electrocatalytic hydrogen interconversion by [FeFe]-hydrogenases

“…The vertical broken line marks the formal reversible hydrogen potential (RHE) derived from the measured zero-current potential and used to correlate the upper RHE scale with the lower SHE scale. with reorganization energy λ = 0.35 eV gave a better fit (35), and a further improvement was obtained by introducing some dispersion (optimized at βd 0 = 11; Fig. S3) that is expected in view of the complexity of protein interactions with the rough electrode surface (36).…”

Efficient Constrained Density Functional Theory Implementation for Simulation of Condensed Phase Electron Transfer Reactions

“…Specifically, the goal is to derive a relationship between s(µ ij ) and s(µ ji ) (needed to compute the cell function P j ), as well as between their gradients with respect to µ with the same ordering of indices (needed to compute the gradients of P j with respect to atomic positions R i and R j ). From equation (10), it is clear that µ ij = −µ ji since the internuclear separation R ij in the denominator is insensitive to a permutation of the indices. Because the iterated polynomial p, which is used for defining the smoothed step function s, is an odd function, we obtain the following result f (µ ij ) = −f (µ ji ).…”

Modeling of bubbles hydrodynamics and mass transfer in electrochemical gas-evolving systems

“…Even though the BV model can be easily implemented, it does not yield substantial insight into the influence of the molecular nature of the electrode, the medium (solvent, supporting electrolyte), or the specific electroactive species in the electron transfer kinetics, which all depend on the charge transfer process [58,59]. If the molecular nature needs to be accounted for, a more detailed approach is required to include the electron transfer in electrode kinetics computing.…”

“…In fact, the electrochemical oxidization and reduction reaction rates are controlled by the the electrode kinetics [58]. The kinetics of the chemical reactions are realized in the electron transfer process within the electric double layer between the reduced and oxidized species [59]. A charge-electron transfer reaction involves either gaining or losing electrons by the electrode from or to the active reacting species.…”

“…Several modeling theories have been developed to model the electrode kinetics ranging from the quantum to macroscopic mechanical scale [59]. The Butler-Volmer (BV) kinetics model is the classical theory in which the electron transport across the electrode-electrolyte interface is described in a macro-scale view [61][62][63].…”