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dc.contributor.author
Ferullo, Ricardo
dc.contributor.author
Zubieta, Carolina Edith
dc.contributor.author
Belelli, Patricia Gabriela
dc.date.available
2020-10-29T20:18:42Z
dc.date.issued
2019-05
dc.identifier.citation
Ferullo, Ricardo; Zubieta, Carolina Edith; Belelli, Patricia Gabriela; Hydrogenated polycyclic aromatic hydrocarbons (H n PAHs) as catalysts for hydrogenation reactions in the interstellar medium: a quantum chemical model; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 21; 22; 5-2019; 12012-12020
dc.identifier.issn
1463-9076
dc.identifier.uri
http://hdl.handle.net/11336/117198
dc.description.abstract
The sticking of H atoms onto dust grains and large hydrocarbon molecules has received considerable attention because it is thought to govern the formation of H2 and other H-containing molecules in the interstellar medium. Using the density functional theory (DFT) approximation, we have investigated the capacity of neutral hydrogenated polycyclic aromatic hydrocarbons (HnPAH) to catalyze simple hydrogenation reactions by acting as a source of atomic hydrogen. In particular, the interaction of OH and CO with H1-anthracene (singly hydrogenated) and H14-anthracene (fully hydrogenated) to form H2O and HCO was modeled following the Eley–Rideal mechanism. In this process, a hydrogen atom is abstracted from the HnPAH molecule forming the corresponding hydrogenated compound. The results were compared to the most known case of the HnPAH-catalyzed formation of H2. It was observed that whereas H2 is formed by overcoming activation barriers of approximately 0.02 and 0.10 eV with H1-anthracene and H14-anthracene, respectively, H2O is produced in a barrierless fashion with both hydrocarbon molecules. The production of HCO was found to be a highly unfavorable process (with activation barriers of 0.73 eV and 3.13 eV for H1- and H14-anthracene, respectively). Complementary calculations performed using the rest of the Hn-anthracene molecules (from 2 to 13 extra H atoms) showed that in all the cases the reaction with OH is barrierless as well. This efficient mechanism could therefore be a possible route for water formation in the cold interstellar medium.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Royal Society of Chemistry
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
WATER FORMATION
dc.subject
PAH
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DENSITY FUNCTIONAL THEORY
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ISM
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Química Inorgánica y Nuclear
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Ciencias Químicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Hydrogenated polycyclic aromatic hydrocarbons (H n PAHs) as catalysts for hydrogenation reactions in the interstellar medium: a quantum chemical model
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2020-02-26T20:21:50Z
dc.journal.volume
21
dc.journal.number
22
dc.journal.pagination
12012-12020
dc.journal.pais
Reino Unido
dc.description.fil
Fil: Ferullo, Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
dc.description.fil
Fil: Zubieta, Carolina Edith. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
dc.description.fil
Fil: Belelli, Patricia Gabriela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
dc.journal.title
Physical Chemistry Chemical Physics
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://xlink.rsc.org/?DOI=C9CP02329A
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1039/C9CP02329A