Multiscale mechanisms of reaction-diffusion process in electrode systems: A classical density functional study
By Liu, Yu
Published in Chemical Engineering Science
2020
Abstract
The mechanism of reaction-diffusion (RD) processes has great scientific and practical importance in many fields. However, theoretical studies of RD systems is limited by their multiscale and non-equilibrium nature. In this work, we propose an RD model on the basis of the classical density functional theory (CDFT) and reaction–diffusion equation (RDE), and applied it to an electrode system as an example. The model shows both long- and short-range behaviors in the RD system, which are different from the corresponding equilibrium systems. A γ-shaped polarization curve consistent with experimental data is predicted. The model also indicates that the microscopic/mesoscopic RD process is correlated with macroscopic convection through the width of the diffusion region.