CO, CO2 and H2 adsorption on ZnO, CeO2 and ZnO/CeO2 surfaces: DFT simulations

Autores
Reimers, Walter Guillermo; Baltanas, Miguel Angel; Branda, Maria Marta
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
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.
Fil: Reimers, Walter Guillermo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina
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
Fil: Branda, Maria Marta. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina
Materia
Metanol
Adsorción
Óxidos Mixtos
Dft
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/9259
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/9259
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling CO, CO2 and H2 adsorption on ZnO, CeO2 and ZnO/CeO2 surfaces: DFT simulationsReimers, Walter GuillermoBaltanas, Miguel AngelBranda, Maria MartaMetanolAdsorciónÓxidos MixtosDfthttps://purl.org/becyt/ford/1.5https://purl.org/becyt/ford/1The 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.Fil: Reimers, Walter Guillermo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; ArgentinaFil: Baltanas, Miguel Angel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe. Instituto de Desarrollo Tecnológico Para la Industria Química (i); ArgentinaFil: Branda, Maria Marta. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; ArgentinaSpringer2014-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/9259Reimers, 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; 1-101610-2940enginfo:eu-repo/semantics/altIdentifier/doi/10.1007/s00894-014-2270-0info:eu-repo/semantics/altIdentifier/url/http://link.springer.com/article/10.1007%2Fs00894-014-2270-0info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:07:58Zoai:ri.conicet.gov.ar:11336/9259instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-10-22 11:07:58.962CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv CO, CO2 and H2 adsorption on ZnO, CeO2 and ZnO/CeO2 surfaces: DFT simulations
title CO, CO2 and H2 adsorption on ZnO, CeO2 and ZnO/CeO2 surfaces: DFT simulations
spellingShingle CO, CO2 and H2 adsorption on ZnO, CeO2 and ZnO/CeO2 surfaces: DFT simulations
Reimers, Walter Guillermo
Metanol
Adsorción
Óxidos Mixtos
Dft
title_short CO, CO2 and H2 adsorption on ZnO, CeO2 and ZnO/CeO2 surfaces: DFT simulations
title_full CO, CO2 and H2 adsorption on ZnO, CeO2 and ZnO/CeO2 surfaces: DFT simulations
title_fullStr CO, CO2 and H2 adsorption on ZnO, CeO2 and ZnO/CeO2 surfaces: DFT simulations
title_full_unstemmed CO, CO2 and H2 adsorption on ZnO, CeO2 and ZnO/CeO2 surfaces: DFT simulations
title_sort CO, CO2 and H2 adsorption on ZnO, CeO2 and ZnO/CeO2 surfaces: DFT simulations
dc.creator.none.fl_str_mv Reimers, Walter Guillermo
Baltanas, Miguel Angel
Branda, Maria Marta
author Reimers, Walter Guillermo
author_facet Reimers, Walter Guillermo
Baltanas, Miguel Angel
Branda, Maria Marta
author_role author
author2 Baltanas, Miguel Angel
Branda, Maria Marta
author2_role author
author
dc.subject.none.fl_str_mv Metanol
Adsorción
Óxidos Mixtos
Dft
topic Metanol
Adsorción
Óxidos Mixtos
Dft
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.5
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv 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.
Fil: Reimers, Walter Guillermo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina
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
Fil: Branda, Maria Marta. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Física del Sur; Argentina
description 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.
publishDate 2014
dc.date.none.fl_str_mv 2014-06
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/9259
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
1610-2940
url http://hdl.handle.net/11336/9259
identifier_str_mv 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
1610-2940
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1007/s00894-014-2270-0
info:eu-repo/semantics/altIdentifier/url/http://link.springer.com/article/10.1007%2Fs00894-014-2270-0
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Springer
publisher.none.fl_str_mv Springer
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 12.982451

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