JOINT ICTP/SISSA Condensed Matter COLLOQUIUM - Wednesday 22 May 2013

[de_comel]

JOINT ICTP/SISSA COLLOQUIUM on CONDENSED MATTER PHYSICS


Date:	Wednesday, 22 May 2013  -   at 16.00 hrs.


Venue:	SISSA BUILDING, Lecture Room 131



Annabella SELLONI
Department of Chemistry, Princeton University, USA


FIRST PRINCIPLES SIMULATIONS OF MATERIALS AND PROCESSES IN PHOTOCATALYSIS


Abstract:
In this talk I will discuss applications of first principles electronic 
structure calculations and molecular dynamics simulations to understand 
materials properties and reaction mechanisms relevant to photocalysis 
and energy applications. Examples will focus on the surface properties 
of TiO2, a widely used photocatalyst capable of splitting water in O2 + 
H2, and  hydrogen  production from water by the active site of an enzyme 
of hydrogen-producing bacteria, the di-iron hydrogenase, linked to a 
pyrite electrode.