Hydrogen abstraction from metal surfaces: when electron-hole pair excitations strongly affect hot-atom recombination.
Using molecular dynamics simulations, we predict that the inclusion of nonadiabatic electronic excitations influences the dynamics of preadsorbed hydrogen abstraction from the W(110) surface by hydrogen scattering. The hot-atom recombination, which involves hyperthermal diffusion of the impinging atom on the surface, is significantly affected by the dissipation of energy mediated by electron-hole pair excitations at low coverage and low incidence energy. This issue is of importance as this abstraction mechanism is thought to largely contribute to molecular hydrogen formation from metal surfaces.
CNRS, ISM, UMR5255, F-33400 Talence, France. pascal.larregaray@u-bordeaux.fr and Université de Bordeaux, ISM, UMR 5255, F-33400 Talence, France and Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián, Spain.
Oihana
O
Galparsoro
Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián, Spain.
Rémi
R
Pétuya
Instituto de Física Rosario (IFIR) CONICET-UNR, Esmeralda y Ocampo, 2000 Rosario, Argentina.
Fabio
F
Busnengo
Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián, Spain and Departamento de Física de Materiales, Facultad de Químicas (UPV/EHU), Apartado 1072, 20080 Donostia-San Sebastián, Spain and Centro de Física de Materiales CFM/MPC (CSIC-UPV/EHU), Paseo Manuel de Lardizabal 5, 20018 Donostia-San Sebastián, Spain.
Joseba Iñaki
JI
Juaristi
CNRS, ISM, UMR5255, F-33400 Talence, France. pascal.larregaray@u-bordeaux.fr and Université de Bordeaux, ISM, UMR 5255, F-33400 Talence, France.
Cédric
C
Crespos
Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián, Spain and Centro de Física de Materiales CFM/MPC (CSIC-UPV/EHU), Paseo Manuel de Lardizabal 5, 20018 Donostia-San Sebastián, Spain.
Maite
M
Alducin
CNRS, ISM, UMR5255, F-33400 Talence, France. pascal.larregaray@u-bordeaux.fr and Université de Bordeaux, ISM, UMR 5255, F-33400 Talence, France.
Pascal
P
Larregaray