The adsorption of CO, O2 and H2 on Li–doped defective (8,0) SWCNT: A DFT study

Autores
Luna, Carla Romina; Bechthold, Pablo Ignacio; Brizuela, Graciela Petra; Juan, Alfredo; Pistonesi, Carolina
Año de publicación
2018
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
This work presents a theoretical study, based on DFT calculations, about the changes induced when diatomic molecules (CO, O2 and H2) are adsorbed on defective (8,0) SWCNT doped with a Li atom. The adsorption of one Lithium atom is tested inside and outside of the nanotube containing a single vacancy. The Li atom induces a magnetic moment on the nanotube and an important reduction in its the band gap (Eg). The adsorption energy values (Eads) for CO, O2 and H2 when Li is located inside, are higher than when Li is outside. The H2 adsorption does not change the magnetic nature of the system. However, the CO and O2 molecules reduce the magnetic moment from 1.0 µB to 0.0 µB. The band gap energy is reduced for CO and O2, while increases in the case of H adsorption. The work function (WF) value is reduced in the cases of CO and H2; whereas for O2 we observed an opposite behavior, then the final charge state of this molecule is negative. Based on our results, the system Li + defective (8,0) SWCNT can be proposed as possible candidate as gas sensor of CO,O2 and H2.
Fil: Luna, Carla Romina. 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
Fil: Bechthold, Pablo Ignacio. 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
Fil: Brizuela, Graciela Petra. 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
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
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
Materia
Carbon nanotubes
Li adsorption
Semiconductor
Modeling
Adsorption properties
Electronic structure
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:11336/91363
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/91363
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling The adsorption of CO, O2 and H2 on Li–doped defective (8,0) SWCNT: A DFT studyLuna, Carla RominaBechthold, Pablo IgnacioBrizuela, Graciela PetraJuan, AlfredoPistonesi, CarolinaCarbon nanotubesLi adsorptionSemiconductorModelingAdsorption propertiesElectronic structurehttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1This work presents a theoretical study, based on DFT calculations, about the changes induced when diatomic molecules (CO, O2 and H2) are adsorbed on defective (8,0) SWCNT doped with a Li atom. The adsorption of one Lithium atom is tested inside and outside of the nanotube containing a single vacancy. The Li atom induces a magnetic moment on the nanotube and an important reduction in its the band gap (Eg). The adsorption energy values (Eads) for CO, O2 and H2 when Li is located inside, are higher than when Li is outside. The H2 adsorption does not change the magnetic nature of the system. However, the CO and O2 molecules reduce the magnetic moment from 1.0 µB to 0.0 µB. The band gap energy is reduced for CO and O2, while increases in the case of H adsorption. The work function (WF) value is reduced in the cases of CO and H2; whereas for O2 we observed an opposite behavior, then the final charge state of this molecule is negative. Based on our results, the system Li + defective (8,0) SWCNT can be proposed as possible candidate as gas sensor of CO,O2 and H2.Fil: Luna, Carla Romina. 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; ArgentinaFil: Bechthold, Pablo Ignacio. 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; ArgentinaFil: Brizuela, Graciela Petra. 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; ArgentinaFil: 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; ArgentinaFil: 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; ArgentinaElsevier Science2018-11-30info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/91363Luna, Carla Romina; Bechthold, Pablo Ignacio; Brizuela, Graciela Petra; Juan, Alfredo; Pistonesi, Carolina; The adsorption of CO, O2 and H2 on Li–doped defective (8,0) SWCNT: A DFT study; Elsevier Science; Applied Surface Science; 459; 30-11-2018; 201-2070169-4332CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S016943321832066Xinfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2018.07.171info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:11:47Zoai:ri.conicet.gov.ar:11336/91363instacron: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 11:11:48.092CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv The adsorption of CO, O2 and H2 on Li–doped defective (8,0) SWCNT: A DFT study
title The adsorption of CO, O2 and H2 on Li–doped defective (8,0) SWCNT: A DFT study
spellingShingle The adsorption of CO, O2 and H2 on Li–doped defective (8,0) SWCNT: A DFT study
Luna, Carla Romina
Carbon nanotubes
Li adsorption
Semiconductor
Modeling
Adsorption properties
Electronic structure
title_short The adsorption of CO, O2 and H2 on Li–doped defective (8,0) SWCNT: A DFT study
title_full The adsorption of CO, O2 and H2 on Li–doped defective (8,0) SWCNT: A DFT study
title_fullStr The adsorption of CO, O2 and H2 on Li–doped defective (8,0) SWCNT: A DFT study
title_full_unstemmed The adsorption of CO, O2 and H2 on Li–doped defective (8,0) SWCNT: A DFT study
title_sort The adsorption of CO, O2 and H2 on Li–doped defective (8,0) SWCNT: A DFT study
dc.creator.none.fl_str_mv Luna, Carla Romina
Bechthold, Pablo Ignacio
Brizuela, Graciela Petra
Juan, Alfredo
Pistonesi, Carolina
author Luna, Carla Romina
author_facet Luna, Carla Romina
Bechthold, Pablo Ignacio
Brizuela, Graciela Petra
Juan, Alfredo
Pistonesi, Carolina
author_role author
author2 Bechthold, Pablo Ignacio
Brizuela, Graciela Petra
Juan, Alfredo
Pistonesi, Carolina
author2_role author
author
author
author
dc.subject.none.fl_str_mv Carbon nanotubes
Li adsorption
Semiconductor
Modeling
Adsorption properties
Electronic structure
topic Carbon nanotubes
Li adsorption
Semiconductor
Modeling
Adsorption properties
Electronic structure
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv This work presents a theoretical study, based on DFT calculations, about the changes induced when diatomic molecules (CO, O2 and H2) are adsorbed on defective (8,0) SWCNT doped with a Li atom. The adsorption of one Lithium atom is tested inside and outside of the nanotube containing a single vacancy. The Li atom induces a magnetic moment on the nanotube and an important reduction in its the band gap (Eg). The adsorption energy values (Eads) for CO, O2 and H2 when Li is located inside, are higher than when Li is outside. The H2 adsorption does not change the magnetic nature of the system. However, the CO and O2 molecules reduce the magnetic moment from 1.0 µB to 0.0 µB. The band gap energy is reduced for CO and O2, while increases in the case of H adsorption. The work function (WF) value is reduced in the cases of CO and H2; whereas for O2 we observed an opposite behavior, then the final charge state of this molecule is negative. Based on our results, the system Li + defective (8,0) SWCNT can be proposed as possible candidate as gas sensor of CO,O2 and H2.
Fil: Luna, Carla Romina. 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
Fil: Bechthold, Pablo Ignacio. 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
Fil: Brizuela, Graciela Petra. 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
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
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
description This work presents a theoretical study, based on DFT calculations, about the changes induced when diatomic molecules (CO, O2 and H2) are adsorbed on defective (8,0) SWCNT doped with a Li atom. The adsorption of one Lithium atom is tested inside and outside of the nanotube containing a single vacancy. The Li atom induces a magnetic moment on the nanotube and an important reduction in its the band gap (Eg). The adsorption energy values (Eads) for CO, O2 and H2 when Li is located inside, are higher than when Li is outside. The H2 adsorption does not change the magnetic nature of the system. However, the CO and O2 molecules reduce the magnetic moment from 1.0 µB to 0.0 µB. The band gap energy is reduced for CO and O2, while increases in the case of H adsorption. The work function (WF) value is reduced in the cases of CO and H2; whereas for O2 we observed an opposite behavior, then the final charge state of this molecule is negative. Based on our results, the system Li + defective (8,0) SWCNT can be proposed as possible candidate as gas sensor of CO,O2 and H2.
publishDate 2018
dc.date.none.fl_str_mv 2018-11-30
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/11336/91363
Luna, Carla Romina; Bechthold, Pablo Ignacio; Brizuela, Graciela Petra; Juan, Alfredo; Pistonesi, Carolina; The adsorption of CO, O2 and H2 on Li–doped defective (8,0) SWCNT: A DFT study; Elsevier Science; Applied Surface Science; 459; 30-11-2018; 201-207
0169-4332
CONICET Digital
CONICET
url http://hdl.handle.net/11336/91363
identifier_str_mv Luna, Carla Romina; Bechthold, Pablo Ignacio; Brizuela, Graciela Petra; Juan, Alfredo; Pistonesi, Carolina; The adsorption of CO, O2 and H2 on Li–doped defective (8,0) SWCNT: A DFT study; Elsevier Science; Applied Surface Science; 459; 30-11-2018; 201-207
0169-4332
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://linkinghub.elsevier.com/retrieve/pii/S016943321832066X
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2018.07.171
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
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
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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