||Janet E. Kirsch
Theoretical & Physical Chemistry
the specific behaviors of different catalytic surfaces are well
documented, the question of why
a certain catalyst behaves the way it does is particularly challenging
(and has led to a number of heated debates by people who might
otherwise be characterized as somewhat reserved). The answer to
this question becomes even more elusive when the surface undergoes a
significant reconstruction, or a geometrical rearrangement of the atoms
in the top few surface layers.
Surface reconstructions are reasonably commonplace occurrences, as they compensate for some of the lost bonding interactions that accompany surface formation. Despite more than 50 years of experimental surface studies, however, the chemical driving forces for many reconstructions are still not well understood.
My research uses different computational techniques to answer fundamental questions about the bonding in solids and on surfaces. I am particularly interested in developing explanations, based on bonding theories, for the ways in which different surfaces reconstruct.