Catalytic oxidation of CO on Pd(1 1 1)

We have performed an extensive ab initio study for CO oxidation on the Pd(1 1 1) surface. Our results indicate that in spite of a different initial configuration, the oxidation obeys a similar mechanism as on other transition metal surfaces, yet the actual reaction paths differ. Our analysis reveals that even though several apparent candidates for the reaction channel exist, only the one with CO and O initially at the fcc hollow sites is favored while the other possible initial configurations act as precursor states for CO oxidation.