Diffusion of LiCl electrolytes in 3D-nanoporous graphene structures

Abstract

In this work, we investigate the diffusion of LiCl electrolytes in 3D-nanoporous graphene structures (3D-NGSs) through molecular dynamics simulations. The diffusion coefficients, D, of water, Li+, and Cl− are calculated in 3D-NGSs with different LiCl concentrations, porosities, and surface charge densities under various temperatures. It is found that the diffusion coefficients follow the Arrhenius Equation and power laws for the dependence on the temperature and porosity, respectively. They decrease with increasing salt concentration. At high surface charge densities, the diffusion coefficients decrease with increasing charge density, which, however, plays a minor role in affecting the diffusion coefficients in the range of 0–0.2 C m−2. The mechanisms are investigated through the potential energy distribution in the 3D-NGSs. General scaling laws for the diffusion coefficients of water, Li+, and Cl− are proposed. The results in this work provide useful information for the design of electrodes and various energy systems.