B3 Electrochemical Effects in Si/SiOx-Water Interfaces

Project description:

Within project B3 solid-liquid interfaces are investigated by molecular dynamics simulations at the atomistic scale. The aim is to gain a better understandance of the electrochemical processes of the interfaces inside nanopores with aqueous electrolytes. Nanoporous materials are widely used in electrochemical energy-storage technologies and electric energy harvesting. This study can reveal the charge-storage process and yield valuable information for the optimization of the corresponding applications.

Materials and Methods:

Nanoporous silicon has excellent dielectric properties; thus it can store charge by the formation of the electric double layer when an electric field is applied.

The molecular dynamics simulations are performed using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) and Vienna Ab-initio Simulation Package (VASP). The simulations range from classical force field simulations to ab-initio molecular dynamics using density functional theory. The simulations are performed with an external electric potential being applied.


Prof. Dr. Robert Mei├čner, Prof. Dr. Patrick Huber