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dc.contributor.author
Pistonesi, Carolina  
dc.contributor.author
Juan, Alfredo  
dc.contributor.author
Farkas, Arnold Péter  
dc.contributor.author
Solymosi, F.  
dc.date.available
2019-02-28T17:54:48Z  
dc.date.issued
2008-07  
dc.identifier.citation
Pistonesi, Carolina; Juan, Alfredo; Farkas, Arnold Péter; Solymosi, F.; DFT study of methanol adsorption and dissociation on β-Mo2C(0 0 1); Elsevier Science; Surface Science; 602; 13; 7-2008; 2206-2211  
dc.identifier.issn
0039-6028  
dc.identifier.uri
http://hdl.handle.net/11336/70970  
dc.description.abstract
We have studied the adsorption and dissociation of methanol on β-Mo2C(0 0 1) model surface using density functional theory calculations. We modeled the bulk and the Mo-terminated carbide surface using a four layer slab. Methanol is adsorbed with the OH group pointing towards the surface and the formation of the methoxy specie is energetically favorable after H abstraction. The surface outward dipole moment and adsorption heat computed are in agreement with previous experimental data in chemically analogous systems. The bonding analysis using the crystal orbital overlap population (COOP) curves shows a Mo-Mo weakening upon adsorption and a strong H-Mo interaction after dissociation. © 2008 Elsevier B.V. All rights reserved.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
Elsevier Science  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
Bonding  
dc.subject
Carbides  
dc.subject
Density Functional Calculations  
dc.subject
Methanol  
dc.subject
Models of Surface Chemical Reactions  
dc.subject
Molybdenum  
dc.subject.classification
Astronomía  
dc.subject.classification
Ciencias Físicas  
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CIENCIAS NATURALES Y EXACTAS  
dc.title
DFT study of methanol adsorption and dissociation on β-Mo2C(0 0 1)  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2019-02-12T14:30:59Z  
dc.journal.volume
602  
dc.journal.number
13  
dc.journal.pagination
2206-2211  
dc.journal.pais
Países Bajos  
dc.journal.ciudad
Amsterdam  
dc.description.fil
Fil: Pistonesi, Carolina. 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.description.fil
Fil: Juan, Alfredo. 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.description.fil
Fil: Farkas, Arnold Péter. University of Szeged; Hungría  
dc.description.fil
Fil: Solymosi, F.. University of Szeged; Hungría  
dc.journal.title
Surface Science  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1016/j.susc.2008.04.039  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0039602808002914  

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