Abstract

The interaction of hydrogen atoms and molecules with a silica surface is relevant for manyresearch and technological areas. Here, the dynamics of hydrogen atoms colliding with anH-preadsorbed ?-cristobalite (0 0 1) surface has been studied using a semiclassical collisionalmethod in conjunction with a recently developed analytical potential energy surface based ondensity functional theory (DFT) calculations. The atomic recombination probability via anEley-Rideal (E-R) mechanism, as well as the probabilities for other competitive surfaceprocesses, have been determined in a broad range of collision energies (0.04-3.0 eV) foroff-normal (?v = 45o) and normal (?v = 0o) incidence and for two different surfacetemperatures (TS = 300 and 1000 K). H2,gas molecules form in roto-vibrational excited levelswhile 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 resolvedrecombination coefficients (? (v)) were calculated and compared with the availableexperimental values. The calculated collisional data are of interest in chemical kinetics studiesand fluid dynamics simulations of silica surface processes in H-based low-temperature,low-pressure plasmas.

Autore Pugliese

• Rutigliano Maria

Tutti gli autori

• Rutigliano M.; Gamallo P.; Sayos R.; Orlandini S.; Cacciatore M.

Titolo volume/Rivista

Plasma sources science & technology

Anno di pubblicazione

2014

ISSN

0963-0252

ISBN

Non Disponibile

Numero di citazioni Wos

Nessuna citazione

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Numero di citazioni Scopus

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Ultimo Aggiornamento Citazioni

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Settori ERC

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Codici ASJC

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