Eletroquímica computacional - Princípios e diretrizes para utilização

Abstract

In this paper, a detailed guide for the application of computational electrochemistry is presented. The basic framework of the electrochemical models and their computational solutions are described. We highlighted that the availability of commercial software allows application of the technique by experimentalists with minimal mathematical and computational expertise. The most used packages are indicated. Simulations of typical examples are presented and some references cited to illustrate the wide applicability of computational electrochemistry.