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dc.contributor.author
Reimers, Walter Guillermo
dc.contributor.author
Baltanas, Miguel Angel
dc.contributor.author
Branda, Maria Marta
dc.date.available
2016-12-13T15:27:44Z
dc.date.issued
2014-06
dc.identifier.citation
Reimers, Walter Guillermo; Baltanas, Miguel Angel; Branda, Maria Marta; CO, CO2 and H2 adsorption on ZnO, CeO2 and ZnO/CeO2 surfaces: DFT simulations; Springer; Journal Of Molecular Modeling; 20; 2270; 6-2014; 1-10
dc.identifier.issn
1610-2940
dc.identifier.uri
http://hdl.handle.net/11336/9259
dc.description.abstract
The adsorption of the molecules CO, CO2, and H2 on several ceria and zinc oxide surfaces was studied by means of periodical DFT calculations and compared with infrared frequency data. The stable CeO2(111), CeO2(331), and ZnO(0001) perfect faces were the first substrates considered. Afterwards, the same surfaces with oxygen vacancies and a ZnO monolayer grown on Ceria(111) were also studied in order to compare the behaviors and reactivities of the molecules at those surfaces. The ceria surfaces were substantially more reactive than the ZnO surface towards the CO2 molecule. The highest adsorption energy for this molecule was obtained on the CeO2(111) surface with oxygen vacancies. The molecules CO and H2 both presented low or very low reactivities on all of the surfaces studied, although some reactivity was observed for the adsorption of CO onto the surfaces with oxygen vacancies, whereas H2 exhibited reactivity towards the CeO2(111) surface with oxygen vacancies. This work was performed to provide a firm foundation for novel process development in methanol synthesis from carbon oxides, steam reforming of methanol for hydrogen production, and/or the water-gas shift reaction.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Springer
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Metanol
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Adsorción
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Óxidos Mixtos
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Dft
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Otras Ciencias de la Tierra y relacionadas con el Medio Ambiente
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Ciencias de la Tierra y relacionadas con el Medio Ambiente
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CIENCIAS NATURALES Y EXACTAS
dc.title
CO, CO2 and H2 adsorption on ZnO, CeO2 and ZnO/CeO2 surfaces: DFT simulations
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2016-12-12T13:45:20Z
dc.journal.volume
20
dc.journal.number
2270
dc.journal.pagination
1-10
dc.journal.pais
Alemania
dc.journal.ciudad
Berlin
dc.description.fil
Fil: Reimers, Walter Guillermo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina
dc.description.fil
Fil: Baltanas, Miguel Angel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe. Instituto de Desarrollo Tecnológico Para la Industria Química (i); Argentina
dc.description.fil
Fil: Branda, Maria Marta. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina
dc.journal.title
Journal Of Molecular Modeling
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1007/s00894-014-2270-0
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://link.springer.com/article/10.1007%2Fs00894-014-2270-0
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