3 research outputs found
Implicit self-consistent electrolyte model in plane-wave density-functional theory
The ab-initio computational treatment of electrochemical systems requires an
appropriate treatment of the solid/liquid interfaces. A fully quantum
mechanical treatment of the interface is computationally demanding due to the
large number of degrees of freedom involved. In this work, we describe a
computationally efficient model where the electrode part of the interface is
described at the density-functional theory (DFT) level, and the electrolyte
part is represented through an implicit solvation model based on the
Poisson-Boltzmann equation. We describe the implementation of the linearized
Poisson-Boltzmann equation into the Vienna Ab-initio Simulation Package (VASP),
a widely used DFT code, followed by validation and benchmarking of the method.
To demonstrate the utility of the implicit electrolyte model, we apply it to
study the surface energy of Cu crystal facets in an aqueous electrolyte as a
function of applied electric potential. We show that the applied potential
enables the control of the shape of nanocrystals from an octahedral to a
truncated octahedral morphology with increasing potential