Quantum dynamics study of the Langmuir-Hinshelwood H+H recombination mechanism and H-2 formation on a graphene model surface
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 the...
| Asıl Yazarlar: | , |
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| Materyal Türü: | Journal article |
| Dil: | English |
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2007
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| _version_ | 1826266791341457408 |
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| author | Kerkeni, B Clary, D |
| author_facet | Kerkeni, B Clary, D |
| author_sort | Kerkeni, B |
| collection | OXFORD |
| description | 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 surface. We employ a two-dimensional quantum dynamics method exploiting the hyperspherical coordinates and report reaction probabilities for this mechanism. The calculations are performed for collision energies ranging from 1 to 15 meV relevant to the interstellar medium (ISM). The entrance channel dominates the reaction and the vibrational excitation of the desorbed H2 is important and peaked at v′ = 8. © 2007 Elsevier B.V. All rights reserved. |
| first_indexed | 2024-03-06T20:44:20Z |
| format | Journal article |
| id | oxford-uuid:3558f949-362b-4180-b1fc-82c25c05a2f7 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T20:44:20Z |
| publishDate | 2007 |
| record_format | dspace |
| spelling | oxford-uuid:3558f949-362b-4180-b1fc-82c25c05a2f72022-03-26T13:31:28ZQuantum dynamics study of the Langmuir-Hinshelwood H+H recombination mechanism and H-2 formation on a graphene model surfaceJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:3558f949-362b-4180-b1fc-82c25c05a2f7EnglishSymplectic Elements at Oxford2007Kerkeni, BClary, DWe 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 surface. We employ a two-dimensional quantum dynamics method exploiting the hyperspherical coordinates and report reaction probabilities for this mechanism. The calculations are performed for collision energies ranging from 1 to 15 meV relevant to the interstellar medium (ISM). The entrance channel dominates the reaction and the vibrational excitation of the desorbed H2 is important and peaked at v′ = 8. © 2007 Elsevier B.V. All rights reserved. |
| spellingShingle | Kerkeni, B Clary, D Quantum dynamics study of the Langmuir-Hinshelwood H+H recombination mechanism and H-2 formation on a graphene model surface |
| title | Quantum dynamics study of the Langmuir-Hinshelwood H+H recombination mechanism and H-2 formation on a graphene model surface |
| title_full | Quantum dynamics study of the Langmuir-Hinshelwood H+H recombination mechanism and H-2 formation on a graphene model surface |
| title_fullStr | Quantum dynamics study of the Langmuir-Hinshelwood H+H recombination mechanism and H-2 formation on a graphene model surface |
| title_full_unstemmed | Quantum dynamics study of the Langmuir-Hinshelwood H+H recombination mechanism and H-2 formation on a graphene model surface |
| title_short | Quantum dynamics study of the Langmuir-Hinshelwood H+H recombination mechanism and H-2 formation on a graphene model surface |
| title_sort | quantum dynamics study of the langmuir hinshelwood h h recombination mechanism and h 2 formation on a graphene model surface |
| work_keys_str_mv | AT kerkenib quantumdynamicsstudyofthelangmuirhinshelwoodhhrecombinationmechanismandh2formationonagraphenemodelsurface AT claryd quantumdynamicsstudyofthelangmuirhinshelwoodhhrecombinationmechanismandh2formationonagraphenemodelsurface |