Controlled Electrochemical Barrier Calculations without Potential Control.

ABSTRACT: The knowledge of electrochemical activation energies under applied potential conditions is a prerequisite for understanding catalytic activity at electrochemical interfaces. Here, we present a new set of methods that can compute electrochemical barriers with accuracy comparable to that of constant potential grand canonical approaches, without the explicit need for a potentiostat. Instead, we Legendre transform a set of constant charge, canonical reaction paths. Additional straightforward approximations offer the possibility to compute electrochemical barriers at a fraction of computational cost and complexity, and the analytical inclusion of geometric response highlights the importance of incorporating electronic as well as the geometric degrees of freedom when evaluating electrochemical b

SUBMITTER: Beinlich SD 

PROVIDER: S-EPMC10688182 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature