| I will be talking about
progress in simulations
in electrochemistry over the last few years, focusing specifically on
work I
have done with halide adsorption. In its
simplest incarnation, electrochemistry is little more than a surface
adsorption
problem with chemical potential control; however, in a more realistic
conception of the problem, water molecules, charge, and off-lattice
behavior all
contribute to the experimentally measured properties.
I begin with a simple lattice-gas model for Br/Ag(100) and
progress
to an off-lattice model of Br/Au(100), where Density Functional Theory
is used
to determine the model parameters. |
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