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A molecular dynamics simulation of hydrogen atoms collisions on an H-preadsorbed silica surface (Articolo in rivista)

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A molecular dynamics simulation of hydrogen atoms collisions on an H-preadsorbed silica surface (Articolo in rivista) (literal)

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Rutigliano M.; Gamallo P.; Sayos R.; Orlandini S.; Cacciatore M. (2014)
A molecular dynamics simulation of hydrogen atoms collisions on an H-preadsorbed silica surface
in Plasma sources science & technology (Print)
(literal)

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CNR-IMIP (Institute of Inorganic Methodologies and Plasmas), Via Amendola 122/D, Bari 70126, Italy; Departament de Química Física, Institut de Química Teórica i Computacional (IQTC-UB), University of Barcelona, C. Martí i Franqués 1, Barcelona 08028, Spain (literal)

Titolo

A molecular dynamics simulation of hydrogen atoms collisions on an H-preadsorbed silica surface (literal)

Abstract

The interaction of hydrogen atoms and molecules with a silica surface is relevant for many research and technological areas. Here, the dynamics of hydrogen atoms colliding with an H-preadsorbed ?-cristobalite (0 0 1) surface has been studied using a semiclassical collisional method in conjunction with a recently developed analytical potential energy surface based on density functional theory (DFT) calculations. The atomic recombination probability via an Eley-Rideal (E-R) mechanism, as well as the probabilities for other competitive surface processes, have been determined in a broad range of collision energies (0.04-3.0 eV) for off-normal (?v = 45o) and normal (?v = 0o) incidence and for two different surface temperatures (TS = 300 and 1000 K). H2,gas molecules form in roto-vibrational excited levels while the energy transferred to the solid surface is below 10% for all simulated conditions. Finally, the global atomic recombination coefficient (?E-R) and vibrational state resolved recombination coefficients (? (v)) were calculated and compared with the available experimental values. The calculated collisional data are of interest in chemical kinetics studies and fluid dynamics simulations of silica surface processes in H-based low-temperature, low-pressure plasmas. (literal)

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