Electrolyte-Electrode Interfaces: A Review of Computer Simulations

Studying the processes at the interface between the electrode and the electrolyte is crucial for designing new electronic devices. In addition to experiments, computer simulations may help to understand the fundamental reactions leading to particular structures at various regions of the electronic devices and thereby determine their performance. Here, we distinguish between the interface ionics, including the structure and dynamics of ions at the electrolyte-electrode interface, and interface electronics which involves the electronic structure at the surface of the electrode. The electric double layer of the ions can be characterized by various model theories and analyzed laterally and perpendicular to the electrode surface by molecular dynamics simulations. However, density functional theory methods are better suited to investigate the electronic density at the direct electrolyte-electrode interface.