Presented here are density functional theory results of the structure and energetics of selected low index stoichiometric
surfaces of the anatase and rutile titanium dioxide polymorphs, passivated with complete monolayers of adsorbates
chosen to represent acidic and basic conditions. The adsorbates differ in each case by varying the hydrogen to
oxygen ratio with respect to a neutral, water-terminated surface. The results are compared for each of the 30 surfaces
examined here, to identify relationships between surface chemistry, surface free energy, surface stress and (upper-most)
surface tri-layer reconstructions. Within our model, the results show that termination with water consistently results in
the lowest values of surface free energy, but not necessarily the lowest surface stress.
Revised: April 7, 2011 |
Published: May 10, 2005
Citation
Barnard A.S., P. Zapol, and L.A. Curtiss. 2005. "Anatase and Rutile Surfaces with Adsorbates Representative
of Acidic and Basic Conditions." Surface Science 582. doi:10.1016/j.susc.2005.03.014