Theoretical investigation of carbon dioxide adsorption on MgH 2 with a cobalt catalyst

Autores
Rozas, Sara; Gennari, Fabiana Cristina; Atilhan, Mert; Bol, Alfredo; Aparicio, Santiago
Año de publicación
2024
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
This work presents a theoretical investigation of carbon dioxide (CO2) adsorption on MgH2 and its reaction (chemisorption) with cobalt doped MgH2. The focus of this study is the properties and mechanisms involved in CO2 adsorption on clean MgH2 surfaces and the role of Co in enhancing the adsorption process. Density functional theory (DFT) calculations were performed to examine different CO2 adsorption sites on the MgH2 surface along with the adsorption distances, binding energies, and geometric parameters. The results indicate that physical adsorption of CO2 occurs on MgH2 with similar adsorption energies at different adsorption sites. The coverage effect of CO2 molecules on MgH2 was also investigated, revealing an increased affinity of CO2 with higher surface coverage. However, excessive coverage led to a decrease in adsorption efficiency due to competing surface adsorption and intermolecular interactions. The orientation of adsorbed CO2 molecules shifted from parallel to quasi-perpendicular arrangements upon adsorption, with notable deformations observed at higher coverage, which gives a hint of CO2 activation. Furthermore, the study explores the CO2 adsorption capacity of MgH2 in comparison to other materials reported in the literature, showcasing its medium to strong affinity for CO2. Additionally, the effectiveness of a single Co atom and Co clusters as catalysts for CO2 adsorption on MgH2 was examined. Overall, this theoretical investigation provides insights into the CO2 adsorption properties of MgH2 and highlights the potential of Co catalysts to enhance the efficiency of the methanation process.
Fil: Rozas, Sara. Universidad de Burgos; España
Fil: Gennari, Fabiana Cristina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina
Fil: Atilhan, Mert. University of Michigan; Estados Unidos
Fil: Bol, Alfredo. Universidad de Burgos; España
Fil: Aparicio, Santiago. Universidad de Burgos; España
Materia
CARBON DIOXIDE
DFT
CHARGE TRANSFER
CONVERSION
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/238358
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/238358
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Theoretical investigation of carbon dioxide adsorption on MgH 2 with a cobalt catalystRozas, SaraGennari, Fabiana CristinaAtilhan, MertBol, AlfredoAparicio, SantiagoCARBON DIOXIDEDFTCHARGE TRANSFERCONVERSIONhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1This work presents a theoretical investigation of carbon dioxide (CO2) adsorption on MgH2 and its reaction (chemisorption) with cobalt doped MgH2. The focus of this study is the properties and mechanisms involved in CO2 adsorption on clean MgH2 surfaces and the role of Co in enhancing the adsorption process. Density functional theory (DFT) calculations were performed to examine different CO2 adsorption sites on the MgH2 surface along with the adsorption distances, binding energies, and geometric parameters. The results indicate that physical adsorption of CO2 occurs on MgH2 with similar adsorption energies at different adsorption sites. The coverage effect of CO2 molecules on MgH2 was also investigated, revealing an increased affinity of CO2 with higher surface coverage. However, excessive coverage led to a decrease in adsorption efficiency due to competing surface adsorption and intermolecular interactions. The orientation of adsorbed CO2 molecules shifted from parallel to quasi-perpendicular arrangements upon adsorption, with notable deformations observed at higher coverage, which gives a hint of CO2 activation. Furthermore, the study explores the CO2 adsorption capacity of MgH2 in comparison to other materials reported in the literature, showcasing its medium to strong affinity for CO2. Additionally, the effectiveness of a single Co atom and Co clusters as catalysts for CO2 adsorption on MgH2 was examined. Overall, this theoretical investigation provides insights into the CO2 adsorption properties of MgH2 and highlights the potential of Co catalysts to enhance the efficiency of the methanation process.Fil: Rozas, Sara. Universidad de Burgos; EspañaFil: Gennari, Fabiana Cristina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; ArgentinaFil: Atilhan, Mert. University of Michigan; Estados UnidosFil: Bol, Alfredo. Universidad de Burgos; EspañaFil: Aparicio, Santiago. Universidad de Burgos; EspañaRoyal Society of Chemistry2024-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/238358Rozas, Sara; Gennari, Fabiana Cristina; Atilhan, Mert; Bol, Alfredo; Aparicio, Santiago; Theoretical investigation of carbon dioxide adsorption on MgH 2 with a cobalt catalyst; Royal Society of Chemistry; Industrial Chemistry & Materials; 1-2024; 1-132755-26082755-2500CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://xlink.rsc.org/?DOI=D3IM00096Finfo:eu-repo/semantics/altIdentifier/doi/10.1039/D3IM00096Finfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:01:08Zoai:ri.conicet.gov.ar:11336/238358instacron: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 11:01:08.327CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Theoretical investigation of carbon dioxide adsorption on MgH 2 with a cobalt catalyst
title Theoretical investigation of carbon dioxide adsorption on MgH 2 with a cobalt catalyst
spellingShingle Theoretical investigation of carbon dioxide adsorption on MgH 2 with a cobalt catalyst
Rozas, Sara
CARBON DIOXIDE
DFT
CHARGE TRANSFER
CONVERSION
title_short Theoretical investigation of carbon dioxide adsorption on MgH 2 with a cobalt catalyst
title_full Theoretical investigation of carbon dioxide adsorption on MgH 2 with a cobalt catalyst
title_fullStr Theoretical investigation of carbon dioxide adsorption on MgH 2 with a cobalt catalyst
title_full_unstemmed Theoretical investigation of carbon dioxide adsorption on MgH 2 with a cobalt catalyst
title_sort Theoretical investigation of carbon dioxide adsorption on MgH 2 with a cobalt catalyst
dc.creator.none.fl_str_mv Rozas, Sara
Gennari, Fabiana Cristina
Atilhan, Mert
Bol, Alfredo
Aparicio, Santiago
author Rozas, Sara
author_facet Rozas, Sara
Gennari, Fabiana Cristina
Atilhan, Mert
Bol, Alfredo
Aparicio, Santiago
author_role author
author2 Gennari, Fabiana Cristina
Atilhan, Mert
Bol, Alfredo
Aparicio, Santiago
author2_role author
author
author
author
dc.subject.none.fl_str_mv CARBON DIOXIDE
DFT
CHARGE TRANSFER
CONVERSION
topic CARBON DIOXIDE
DFT
CHARGE TRANSFER
CONVERSION
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv This work presents a theoretical investigation of carbon dioxide (CO2) adsorption on MgH2 and its reaction (chemisorption) with cobalt doped MgH2. The focus of this study is the properties and mechanisms involved in CO2 adsorption on clean MgH2 surfaces and the role of Co in enhancing the adsorption process. Density functional theory (DFT) calculations were performed to examine different CO2 adsorption sites on the MgH2 surface along with the adsorption distances, binding energies, and geometric parameters. The results indicate that physical adsorption of CO2 occurs on MgH2 with similar adsorption energies at different adsorption sites. The coverage effect of CO2 molecules on MgH2 was also investigated, revealing an increased affinity of CO2 with higher surface coverage. However, excessive coverage led to a decrease in adsorption efficiency due to competing surface adsorption and intermolecular interactions. The orientation of adsorbed CO2 molecules shifted from parallel to quasi-perpendicular arrangements upon adsorption, with notable deformations observed at higher coverage, which gives a hint of CO2 activation. Furthermore, the study explores the CO2 adsorption capacity of MgH2 in comparison to other materials reported in the literature, showcasing its medium to strong affinity for CO2. Additionally, the effectiveness of a single Co atom and Co clusters as catalysts for CO2 adsorption on MgH2 was examined. Overall, this theoretical investigation provides insights into the CO2 adsorption properties of MgH2 and highlights the potential of Co catalysts to enhance the efficiency of the methanation process.
Fil: Rozas, Sara. Universidad de Burgos; España
Fil: Gennari, Fabiana Cristina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina
Fil: Atilhan, Mert. University of Michigan; Estados Unidos
Fil: Bol, Alfredo. Universidad de Burgos; España
Fil: Aparicio, Santiago. Universidad de Burgos; España
description This work presents a theoretical investigation of carbon dioxide (CO2) adsorption on MgH2 and its reaction (chemisorption) with cobalt doped MgH2. The focus of this study is the properties and mechanisms involved in CO2 adsorption on clean MgH2 surfaces and the role of Co in enhancing the adsorption process. Density functional theory (DFT) calculations were performed to examine different CO2 adsorption sites on the MgH2 surface along with the adsorption distances, binding energies, and geometric parameters. The results indicate that physical adsorption of CO2 occurs on MgH2 with similar adsorption energies at different adsorption sites. The coverage effect of CO2 molecules on MgH2 was also investigated, revealing an increased affinity of CO2 with higher surface coverage. However, excessive coverage led to a decrease in adsorption efficiency due to competing surface adsorption and intermolecular interactions. The orientation of adsorbed CO2 molecules shifted from parallel to quasi-perpendicular arrangements upon adsorption, with notable deformations observed at higher coverage, which gives a hint of CO2 activation. Furthermore, the study explores the CO2 adsorption capacity of MgH2 in comparison to other materials reported in the literature, showcasing its medium to strong affinity for CO2. Additionally, the effectiveness of a single Co atom and Co clusters as catalysts for CO2 adsorption on MgH2 was examined. Overall, this theoretical investigation provides insights into the CO2 adsorption properties of MgH2 and highlights the potential of Co catalysts to enhance the efficiency of the methanation process.
publishDate 2024
dc.date.none.fl_str_mv 2024-01
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/11336/238358
Rozas, Sara; Gennari, Fabiana Cristina; Atilhan, Mert; Bol, Alfredo; Aparicio, Santiago; Theoretical investigation of carbon dioxide adsorption on MgH 2 with a cobalt catalyst; Royal Society of Chemistry; Industrial Chemistry & Materials; 1-2024; 1-13
2755-2608
2755-2500
CONICET Digital
CONICET
url http://hdl.handle.net/11336/238358
identifier_str_mv Rozas, Sara; Gennari, Fabiana Cristina; Atilhan, Mert; Bol, Alfredo; Aparicio, Santiago; Theoretical investigation of carbon dioxide adsorption on MgH 2 with a cobalt catalyst; Royal Society of Chemistry; Industrial Chemistry & Materials; 1-2024; 1-13
2755-2608
2755-2500
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://xlink.rsc.org/?DOI=D3IM00096F
info:eu-repo/semantics/altIdentifier/doi/10.1039/D3IM00096F
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Royal Society of Chemistry
publisher.none.fl_str_mv Royal Society of Chemistry
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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