INVESTIGADORES
BUSNENGO Heriberto Fabio
artículos
Título:
Adsorption and scattering of H2 and D2 by NiAl(110)
Autor/es:
P. RIVIÈRE, H.F. BUSNENGO Y F. MARTÍN
Revista:
JOURNAL OF CHEMICAL PHYSICS
Referencias:
Año: 2005 vol. 123 p. 74705 - 74711
ISSN:
0021-9606
Resumen:
We present quasiclassical dynamics calculations of H2 and D2 scattering by the NiAl(110) surface
using a recently proposed six-dimensional potential-energy surface (PES) obtained from
density-functional theory calculations. The results for dissociative adsorption confirm several
experimental predictions using (rotationally hot) D2 beams, namely, the existence of a dissociation
barrier, the small isotopic effect, the importance of vibrational enhancement, and the existence of
normal energy scaling. The latter conclusion shows that normal energy scaling is not necessarily
associated with weak corrugated surfaces. The results for rotationally elastic and inelastic
diffractions are also in reasonable agreement with experiment, but they show that many more
diffractive transitions are responsible for the observed structures than previously assumed. This
points to the validity of the PES recently proposed [P. Rivière, H. F. Busnengo, and F. Martín, J.
Chem. Phys. 121, 751 (2004)] to describe dissociative adsorption as well as rotationally elastic and
inelastic diffractions in the H2 /NiAl(110) system.