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

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 show...

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Publication status:
Published

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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Role:
Author
Journal:
CHEMICAL PHYSICS LETTERS
Volume:
319
Issue:
3-4
Pages:
303-308
Publication date:
2000-03-17
DOI:
ISSN:
0009-2614
URN:
uuid:f669bafa-0c63-4554-bfad-5e4c3839ca97
Source identifiers:
52774
Local pid:
pubs:52774
Language:
English

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