CO+O/Ru, RuO2(110): DFT - method -

• DFT-KS/GGA (PBE)

• Plane waves (60 Ry)

• Pseudo potentials (Troullier-Martins)

• Super-cell / slab geometry (five double layers)

• Frequencies via force constants (finite differences)

• Reaction coordinate by a constant distance between C and O (Alavi et al; PRL, 1998)