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Formation of molecular hydrogen on a graphite surface via an Eley-Rideal mechanism

Farebrother, AJ; Meijer, AJHM; Clary, DC; Fisher, AJ; (2000) Formation of molecular hydrogen on a graphite surface via an Eley-Rideal mechanism. CHEM PHYS LETT , 319 (3-4) 303 - 308.

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Abstract

The associative desorption of hydrogen atoms on graphite via an Eley-Rideal mechanism is studied theoretically. Time-independent quantum reactive scattering calculations are performed on a potential energy surface calculated using the generalised gradient approximation of density functional theory. The absence of a barrier to reaction leads to a reaction probability which is close to one, even for low collision energies. The vibrational product distribution of H-2 shows a peak in the (upsilon = 2) vibrational state with appreciable population of higher states. The significance of these results for chemistry in the interstellar medium is discussed. (C) 2000 Elsevier Science B.V. All rights reserved.

Type: Article
Title: Formation of molecular hydrogen on a graphite surface via an Eley-Rideal mechanism
Keywords: RECOMBINATIVE DESORPTION, CLUSTER-MODEL, DYNAMICS, CU(111), ATOMS, CHEMISORPTION, ADSORPTION, ENERGY, GAS
UCL classification: UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry
UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Physics and Astronomy
URI: http://discovery.ucl.ac.uk/id/eprint/187268
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