Reactive scattering of H{sub 2} from metal surfaces under fast-grazing-incidence conditions

Journal Article · Thu Jul 15 04:00:00 EDT 2010 · Physical Review. A

DOI:https://doi.org/10.1103/PHYSREVA.82.012901· OSTI ID:21442924

Diaz, C; Martin, F ^[1]

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1. Departamento de Quimica Modulo 13, Universidad Autonoma de Madrid, 28049 Madrid (Spain)

We have studied the interaction of molecular hydrogen with metal surfaces under fast-grazing-incidence conditions, by means of classical dynamics calculations based on density functional theory six-dimensional potential energy surfaces. We have performed calculations on two activated systems, H{sub 2}/NiAl(110) and H{sub 2}/Cu(111), and on two nonactivated systems, H{sub 2}/Pd(111) and H{sub 2}/Pd(110). We show that for rather open surfaces the computed 1-R probabilities (where R represents the reflectivity) as a function of the normal collision energy at grazing incidence (along low-Miller-index directions) mimic reasonably well the dissociative adsorption probabilities obtained at normal incidence and thermal energies from the dissociation threshold up to the saturation limit. Our results indicate that fast grazing incidence experiments could be used as complement to traditional sticking experiments at thermal energies to determine dissociative adsorption saturation limits, which are usually unreachable due to limitations in traditional molecular beam experiments

• OSTI ID: 21442924
• Journal Information: Physical Review. A, Journal Name: Physical Review. A Journal Issue: 1 Vol. 82; ISSN 1050-2947; ISSN PLRAAN
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ADSORPTION
ALUMINIUM
ATOM COLLISIONS
BEAMS
CALCULATION METHODS
COLLISIONS
COPPER
DENSITY FUNCTIONAL METHOD
DISSOCIATION
ELEMENTS
ENERGY
HYDROGEN
METALS
MOLECULAR BEAMS
MOLECULE COLLISIONS
NICKEL
NONMETALS
OPTICAL PROPERTIES
PHYSICAL PROPERTIES
POTENTIAL ENERGY
PROBABILITY
REFLECTIVITY
SORPTION
SURFACE PROPERTIES
SURFACES
TRANSITION ELEMENTS
VARIATIONAL METHODS