Adsorption and scattering of H2 and D2 by NiAl(110).

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. [ABSTRACT FROM AUTHOR]