Scientific Calendar Event



Starts 24 Mar 2010 16:00
Ends 24 Mar 2010 20:00
Central European Time
ICTP
Leonardo da Vinci Building Luigi Stasi Seminar Room
Strada Costiera, 11 I - 34151 Trieste (Italy)
When solids come in contact with water the band states in the solid shift energy position. For metal oxides this shift is moreover pH dependent as a result of protonation or deprotonation of hydroxyl and water molecules adsorbed on the surface. These surface potentials determine the relative position of the electronic states of the solid with respect to states of molecules or ions in solution. This so-called band alignment problem is therefore crucial for the understanding of the redox properties of the interface. In this talk we discuss our density functional theory based molecular dynamics approach to this problem using the application to the rutile TiO2 (110) water interface and the aqueous hydroxide anion as example. The idea is to refer ionization potentials and electron affinities to the solvation free energy of the proton in the same supercell establishing an effective computational normal hydrogen electrode. The solvation free energy of the proton is computed using a recently developed method for reversible proton insertion.
  • M. Poropat