Electronic Structure of Surfaces and Interfaces

Here is a sampling of pictures from some of our recent ab initio investigations of the electronic structure of surfaces and interfaces

Band Edge Engineering using Polyoxometallates

[SiW₈V₃­O₃₉]^-9 on Ag₁₁₁ lacunary lowers its energy by tipping over so that of the terminal O atoms on the acid can bond with additional Ag atoms (yellow). The result is a three-leg attachment to the crystal surface. An electron density isosurface is shown at right. [Work with Dr. John Turner (NREL) and Profs. Andrew Herring and Thomas Furtak (CSM)]

Design of Palladium Alloys for Hydrogen Separation

Gold/Palladium alloy investigated for possible use in hydrogen separation due to its ability to resist sulfide poisoning. The sulfur atoms (pink) bind less strongly to the membrane surface because of the presence of gold clusters.