First-Principles Calculations of Electrochemical Interfaces
(with Prof. M. Neurock, ChE)
The purpose of this research
is to elucidate the atomic-scale interface structures, mechanisms, and
electrochemical processes occurring on a range of metals in contact with aqueous solution. The
research focuses on understanding the atomic scale structure, dynamics, and
reactivity of the metal/water interface. Density
Functional Theory is used to calculate the structure and energetics of
the interface between Ni, Cu, Fe, and Al in the presence of water.
Surface Pourbaix diagrams are constructed which allow an analysis
of the equilibrium configuration of these surfaces. In addtion,
hydrogen uptake and diffusion into Ni is also being studied.