Hydrogen adsorption on alkali and alkaline earth functionalized silicene: A first-principles and kinetic modeling study

Autores
Ramirez Gomez, S.; Arellano Ramírez, I.D.; Gil Rebaza, Arles Víctor; Amaya Roncancio, S.
Año de publicación
2025
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
This study explores hydrogen adsorption in silicene modified through substitutional doping with transition metals (M = Cu, Sn, Ti, V, and Zn) and decorated with alkali or alkaline-earth metals (A = K, Li, and Mg), using first principles within the framework of Density Functional Theory. Substitutions were found to be energetically unfavorable, indicating weak M-silicene interactions. However, the introduction of decorations significantly improved binding energy. K and Li atoms formed stable bonds with .for hydrogen storage under ambient conditions. Ti@K and V@K systems also met the energy criteria but required higher pressures (~100 bar). Moreover, the Ti@Li, V@Li, and Ti@K systems all satisfy the required gravimetric benchmark for hydrogen storage, each providing a maximum capacity of approximately 9 wt%.Density of states analysis revealed strong hybridization between Ti or V and silicene near the Fermi level, while Sn and Mg showed weak interaction. Charge density difference analysis showed localized interaction with hydrogen. Additionally, temperature-programmed desorption (TPD) simulations based on first-order kinetics accurately reproduced desorption peak temperatures and coverage behavior, revealing the strong influence of both dopants and adatoms on hydrogen binding strength. These results provide valuable insight into the thermal stability and adsorption properties of the modified silicene systems. These findings identify Ti@Li, V@Li and Ti@K as promising candidates for hydrogen storage in silicene.
Fil: Ramirez Gomez, S.. Universidad Nacional de Colombia; Colombia
Fil: Arellano Ramírez, I.D.. Universidad Nacional de Colombia; Colombia
Fil: Gil Rebaza, Arles Víctor. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina
Fil: Amaya Roncancio, S.. Universidad Nacional de Colombia; Colombia
Materia
2D MATERIALS
DENSITY FUNCTIONAL THEORY
HYDROGEN ADSORPTION
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:11336/280014
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/280014
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Hydrogen adsorption on alkali and alkaline earth functionalized silicene: A first-principles and kinetic modeling studyRamirez Gomez, S.Arellano Ramírez, I.D.Gil Rebaza, Arles VíctorAmaya Roncancio, S.2D MATERIALSDENSITY FUNCTIONAL THEORYHYDROGEN ADSORPTIONhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1This study explores hydrogen adsorption in silicene modified through substitutional doping with transition metals (M = Cu, Sn, Ti, V, and Zn) and decorated with alkali or alkaline-earth metals (A = K, Li, and Mg), using first principles within the framework of Density Functional Theory. Substitutions were found to be energetically unfavorable, indicating weak M-silicene interactions. However, the introduction of decorations significantly improved binding energy. K and Li atoms formed stable bonds with .for hydrogen storage under ambient conditions. Ti@K and V@K systems also met the energy criteria but required higher pressures (~100 bar). Moreover, the Ti@Li, V@Li, and Ti@K systems all satisfy the required gravimetric benchmark for hydrogen storage, each providing a maximum capacity of approximately 9 wt%.Density of states analysis revealed strong hybridization between Ti or V and silicene near the Fermi level, while Sn and Mg showed weak interaction. Charge density difference analysis showed localized interaction with hydrogen. Additionally, temperature-programmed desorption (TPD) simulations based on first-order kinetics accurately reproduced desorption peak temperatures and coverage behavior, revealing the strong influence of both dopants and adatoms on hydrogen binding strength. These results provide valuable insight into the thermal stability and adsorption properties of the modified silicene systems. These findings identify Ti@Li, V@Li and Ti@K as promising candidates for hydrogen storage in silicene.Fil: Ramirez Gomez, S.. Universidad Nacional de Colombia; ColombiaFil: Arellano Ramírez, I.D.. Universidad Nacional de Colombia; ColombiaFil: Gil Rebaza, Arles Víctor. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; ArgentinaFil: Amaya Roncancio, S.. Universidad Nacional de Colombia; ColombiaPergamon-Elsevier Science Ltd2025-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/280014Ramirez Gomez, S.; Arellano Ramírez, I.D.; Gil Rebaza, Arles Víctor; Amaya Roncancio, S.; Hydrogen adsorption on alkali and alkaline earth functionalized silicene: A first-principles and kinetic modeling study; Pergamon-Elsevier Science Ltd; International Journal of Hydrogen Energy; 174; 10-2025; 1-170360-3199CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S036031992504025Xinfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.ijhydene.2025.151025info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2026-02-26T09:58:51Zoai:ri.conicet.gov.ar:11336/280014instacron: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:34982026-02-26 09:58:51.953CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Hydrogen adsorption on alkali and alkaline earth functionalized silicene: A first-principles and kinetic modeling study
title Hydrogen adsorption on alkali and alkaline earth functionalized silicene: A first-principles and kinetic modeling study
spellingShingle Hydrogen adsorption on alkali and alkaline earth functionalized silicene: A first-principles and kinetic modeling study
Ramirez Gomez, S.
2D MATERIALS
DENSITY FUNCTIONAL THEORY
HYDROGEN ADSORPTION
title_short Hydrogen adsorption on alkali and alkaline earth functionalized silicene: A first-principles and kinetic modeling study
title_full Hydrogen adsorption on alkali and alkaline earth functionalized silicene: A first-principles and kinetic modeling study
title_fullStr Hydrogen adsorption on alkali and alkaline earth functionalized silicene: A first-principles and kinetic modeling study
title_full_unstemmed Hydrogen adsorption on alkali and alkaline earth functionalized silicene: A first-principles and kinetic modeling study
title_sort Hydrogen adsorption on alkali and alkaline earth functionalized silicene: A first-principles and kinetic modeling study
dc.creator.none.fl_str_mv Ramirez Gomez, S.
Arellano Ramírez, I.D.
Gil Rebaza, Arles Víctor
Amaya Roncancio, S.
author Ramirez Gomez, S.
author_facet Ramirez Gomez, S.
Arellano Ramírez, I.D.
Gil Rebaza, Arles Víctor
Amaya Roncancio, S.
author_role author
author2 Arellano Ramírez, I.D.
Gil Rebaza, Arles Víctor
Amaya Roncancio, S.
author2_role author
author
author
dc.subject.none.fl_str_mv 2D MATERIALS
DENSITY FUNCTIONAL THEORY
HYDROGEN ADSORPTION
topic 2D MATERIALS
DENSITY FUNCTIONAL THEORY
HYDROGEN ADSORPTION
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 study explores hydrogen adsorption in silicene modified through substitutional doping with transition metals (M = Cu, Sn, Ti, V, and Zn) and decorated with alkali or alkaline-earth metals (A = K, Li, and Mg), using first principles within the framework of Density Functional Theory. Substitutions were found to be energetically unfavorable, indicating weak M-silicene interactions. However, the introduction of decorations significantly improved binding energy. K and Li atoms formed stable bonds with .for hydrogen storage under ambient conditions. Ti@K and V@K systems also met the energy criteria but required higher pressures (~100 bar). Moreover, the Ti@Li, V@Li, and Ti@K systems all satisfy the required gravimetric benchmark for hydrogen storage, each providing a maximum capacity of approximately 9 wt%.Density of states analysis revealed strong hybridization between Ti or V and silicene near the Fermi level, while Sn and Mg showed weak interaction. Charge density difference analysis showed localized interaction with hydrogen. Additionally, temperature-programmed desorption (TPD) simulations based on first-order kinetics accurately reproduced desorption peak temperatures and coverage behavior, revealing the strong influence of both dopants and adatoms on hydrogen binding strength. These results provide valuable insight into the thermal stability and adsorption properties of the modified silicene systems. These findings identify Ti@Li, V@Li and Ti@K as promising candidates for hydrogen storage in silicene.
Fil: Ramirez Gomez, S.. Universidad Nacional de Colombia; Colombia
Fil: Arellano Ramírez, I.D.. Universidad Nacional de Colombia; Colombia
Fil: Gil Rebaza, Arles Víctor. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina
Fil: Amaya Roncancio, S.. Universidad Nacional de Colombia; Colombia
description This study explores hydrogen adsorption in silicene modified through substitutional doping with transition metals (M = Cu, Sn, Ti, V, and Zn) and decorated with alkali or alkaline-earth metals (A = K, Li, and Mg), using first principles within the framework of Density Functional Theory. Substitutions were found to be energetically unfavorable, indicating weak M-silicene interactions. However, the introduction of decorations significantly improved binding energy. K and Li atoms formed stable bonds with .for hydrogen storage under ambient conditions. Ti@K and V@K systems also met the energy criteria but required higher pressures (~100 bar). Moreover, the Ti@Li, V@Li, and Ti@K systems all satisfy the required gravimetric benchmark for hydrogen storage, each providing a maximum capacity of approximately 9 wt%.Density of states analysis revealed strong hybridization between Ti or V and silicene near the Fermi level, while Sn and Mg showed weak interaction. Charge density difference analysis showed localized interaction with hydrogen. Additionally, temperature-programmed desorption (TPD) simulations based on first-order kinetics accurately reproduced desorption peak temperatures and coverage behavior, revealing the strong influence of both dopants and adatoms on hydrogen binding strength. These results provide valuable insight into the thermal stability and adsorption properties of the modified silicene systems. These findings identify Ti@Li, V@Li and Ti@K as promising candidates for hydrogen storage in silicene.
publishDate 2025
dc.date.none.fl_str_mv 2025-10
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/11336/280014
Ramirez Gomez, S.; Arellano Ramírez, I.D.; Gil Rebaza, Arles Víctor; Amaya Roncancio, S.; Hydrogen adsorption on alkali and alkaline earth functionalized silicene: A first-principles and kinetic modeling study; Pergamon-Elsevier Science Ltd; International Journal of Hydrogen Energy; 174; 10-2025; 1-17
0360-3199
CONICET Digital
CONICET
url http://hdl.handle.net/11336/280014
identifier_str_mv Ramirez Gomez, S.; Arellano Ramírez, I.D.; Gil Rebaza, Arles Víctor; Amaya Roncancio, S.; Hydrogen adsorption on alkali and alkaline earth functionalized silicene: A first-principles and kinetic modeling study; Pergamon-Elsevier Science Ltd; International Journal of Hydrogen Energy; 174; 10-2025; 1-17
0360-3199
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/S036031992504025X
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.ijhydene.2025.151025
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 Pergamon-Elsevier Science Ltd
publisher.none.fl_str_mv Pergamon-Elsevier Science Ltd
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 13.176822

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