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Quantum dynamics study of the Langmuir-Hinshelwood H+H recombination mechanism and H-2 formation on a graphene model surface

Abstract:

We examine in this paper the associative desorption of two hydrogen atoms on a slab model that mimics a C(0 0 0 1) surface. Initially the two separated H atoms are physisorbed onto the graphene surface, then diffuse and recombine and H2 gets desorbed into the gas phase. We use density functional theory (DFT) on a supercell model and apply periodic boundaries to build a potential energy surface (PES). The reaction is barrier less and exhibits a small H2 vdW well on the global potential energy ...

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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
Volume:
338
Issue:
1
Pages:
1-10
Publication date:
2007-09-10
DOI:
ISSN:
0301-0104
URN:
uuid:3558f949-362b-4180-b1fc-82c25c05a2f7
Source identifiers:
40544
Local pid:
pubs:40544

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