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Enhanced H-2 catalytic formation on specific topological defects in interstellar graphenic dust grain models

Lookup NU author(s): Professor Patrick Briddon


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First-principles models of the formation of H-2 on interstellar media carbonaceous grains are usually concerned with processes occurring on ideal graphenic surfaces. Until now these models are unable to explain the formation of molecular hydrogen due to the presence of absorption barriers that cannot be overcome at the low temperatures of the interstellar media. We propose an approach emphasizing the role of specific topological defects for molecular hydrogen catalysis at interstellar dust grain models. Using the nudged elastic band method combined with density-functional techniques, we obtain the full catalytic cycle for the formation of the H-2 molecule on complex carbon topologies involving the presence of pentagonal rings and C adatoms. Depending on structures, reaction paths can be barrierless or have adsorption barriers as low as 10(-3)-10(-2) eV, which might be easily overcome at the temperatures of the interstellar medium. Such low adsorption barriers indicate that specific carbon grains topological defects are preferential sites for the molecular hydrogen formation in the interstellar medium.

Publication metadata

Author(s): Ivanovskaya VV, Zobelli A, Teillet-Billy D, Rougeau N, Sidis V, Briddon PR

Publication type: Article

Publication status: Published

Journal: Physical Review B

Year: 2010

Volume: 82

Issue: 24

Print publication date: 01/12/2010

ISSN (print): 1098-0121

ISSN (electronic): 1550-235X

Publisher: American Physical Society


DOI: 10.1103/PhysRevB.82.245407


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Funder referenceFunder name
ANR-07-BLAN-0129-2Agence Nationale de la Recherche (ANR)
MIS 2009-060TTriangle de la Physique