Towards understanding the role of carbon atoms on transition metal surfaces: Implications for catalysis
Biel Martínez, Oriol Piqué, Hèctor Prats, Francesc Viñes y Francesc Illas.
Surface and subsurface C moieties have been assessed on all fcc transition metals (111) surfaces by Density Functional Theory calculations and Kinetic Monte Carlo simulations. C emerges in Pd and Ag at high temperatures, which could bias the surface activity. In general, surface and subsurface dominate the kinetics, with sinking/emerging processes being much less frequent, and occurring through the hcp-tss channel.