Computer-Aided Simulation of Porous Electrodes of a Filled-up Type

Abstract

In the paper, computer-aided simulation of porous electrodes of a filled-up type is done using two-dimensional lattices as an example. The attention is mainly focused on the simulation of porous electron-conducting substrates that are required to put the catalyst particles on. The principal parameter of the system is the share of the electron-conducting particles of the substrate. Calculated are the share of the electron-conducting particles of the substrate (a conducting cluster), the distribution of this quantity over the electrode thickness, and the number of exits made by a conducting cluster onto the rear surface of the electrode. The notion of transparency is introduced. The perimeter of a conducting cluster is determined. The number of active particles of a catalyst is found out. Two versions of the electrode functioning are investigated for catalysts-enzymes. In one version the electrochemical process proceeds no matter the position of the enzyme molecules. In the other, the electrochemical process takes place provided certain conditions of contact between enzyme molecules and a conducting cluster are ensured. Established is the region of optimum concentrations of components at which the electrochemical activity of the electrode is maximum.