THEORETICAL STUDIES OF SURFACE PROPERTIES OF REDUCIBLE OXIDES
WG4 members: Jan Rossmeissl, Michael Busch, Niels T. Bendtsen
homepage: www.fysik.dtu.dk/english/Research/CAMD/Research/Theoretical-electrochemistry
Three possible schematic representations of the modified oxygen evolution active site in the Ni doped ruthenia with different placements of Ni: A) One bridge and one cus Ni B) two bridge Ni C) two cus Ni. Color coding of the atoms: Ru-blue, Ni-green, O-red.
The group’s activity aims to model electrochemical energy conversion at the atomic scale and investigate the catalytic properties of oxide surfaces. The influence of dopants and local structure is investigated. This includes interfaces between oxides and liquid or solid electrolytes. We are applying density functional theory to address the atomic structure of the interfaces.
