Molecular structure and ammonia gas adsorption capacity of a Cu(II)-1,10-phenanthroline complex intercalated in montmorillonite by DFT simulations

A hydrated complex of 1,10-phenanthroline with Cu cation was intercalated in the interlayer space of montmorillonite. This intercalation occurs initially by through a cation exchange mechanism in which the charge of the complex cation compensates the excess of the negative charge of the interlayer,...

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Autores: Sainz-Díaz, C. Ignacio, Castellini, Elena, Escamilla-Roa, Elizabeth, Bernini, Fabrizio, Malferrari, Daniele, Brigatti, Maria Franca, Borsari, Marco
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2021
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/360283
Acceso en línea:http://hdl.handle.net/10261/360283
Access Level:acceso abierto
Palabra clave:Montmorillonite
DFT calculations
Cu-phenanthroline
Adsorption
Ammonia
Gas trapping
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spelling Molecular structure and ammonia gas adsorption capacity of a Cu(II)-1,10-phenanthroline complex intercalated in montmorillonite by DFT simulationsSainz-Díaz, C. IgnacioCastellini, ElenaEscamilla-Roa, ElizabethBernini, FabrizioMalferrari, DanieleBrigatti, Maria FrancaBorsari, MarcoMontmorilloniteDFT calculationsCu-phenanthrolineAdsorptionAmmoniaGas trappingA hydrated complex of 1,10-phenanthroline with Cu cation was intercalated in the interlayer space of montmorillonite. This intercalation occurs initially by through a cation exchange mechanism in which the charge of the complex cation compensates the excess of the negative charge of the interlayer, then, once the cation exchange capacity (CEC) value has been reached, by direct adsorption of the sulfate salt of this complex (i.e. the cation together with its sulfate counterion). This material has showed interesting entrapping properties of gaseous phases and a peculiar chemical reactivity. However, the complete characterization and explanation of the formation of these materials is difficult with only experimental techniques. Hence, we used computational methods at atomic level to know how are the molecular structure of these complexes and their adsorption capacity of ammonia inside the interlayer confined space of montmorillonite for a better understanding of the experimental behaviour. First Principles calculations were performed based on Density Functional Theory (DFT). The intercalation of the phenanthroline-Cu(II) complex inside the nanoconfined interlayer of montmorillonite is energetically favourable in the relative proportion observed experimentally, being a cation exchange process. The further adsorption of the sulfate salt of the phenanthroline-Cu complex is also energetically possible. The adsorption of ammonia molecules in these montmorillonite-phenanthroline-Cu complexes was also favourable according with experimental behaviour.Authors would like to acknowledge the contribution of the European COST Action CA17120 supported by the EU Framework Programme Horizon 2020, and are thankful to the University of Modena and Reggio Emilia for the Visiting Professor programme, to the Computational Centre CIRC of University of Granada, The Computational Center of CSIC in Madrid, and CINECA of Bologna for the high performance computing service, and Spanish projects FIS2016-77692-C2-2-P and PCIN-2017-098 for financial support.Elsevier BVEuropean CommissionMinisterio de Ciencia e Innovación (España)Agencia Estatal de Investigación (España)Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]2024202420212024info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/360283reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/MINECO//FIS2016-77692-C2-2-Pinfo:eu-repo/grantAgreement/EC/H2020/CA17120info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/PCIN-2017-098http://dx.doi.org/10.1016/j.micromeso.2021.111408Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/3602832026-05-22T06:33:51Z
dc.title.none.fl_str_mv Molecular structure and ammonia gas adsorption capacity of a Cu(II)-1,10-phenanthroline complex intercalated in montmorillonite by DFT simulations
title Molecular structure and ammonia gas adsorption capacity of a Cu(II)-1,10-phenanthroline complex intercalated in montmorillonite by DFT simulations
spellingShingle Molecular structure and ammonia gas adsorption capacity of a Cu(II)-1,10-phenanthroline complex intercalated in montmorillonite by DFT simulations
Sainz-Díaz, C. Ignacio
Montmorillonite
DFT calculations
Cu-phenanthroline
Adsorption
Ammonia
Gas trapping
title_short Molecular structure and ammonia gas adsorption capacity of a Cu(II)-1,10-phenanthroline complex intercalated in montmorillonite by DFT simulations
title_full Molecular structure and ammonia gas adsorption capacity of a Cu(II)-1,10-phenanthroline complex intercalated in montmorillonite by DFT simulations
title_fullStr Molecular structure and ammonia gas adsorption capacity of a Cu(II)-1,10-phenanthroline complex intercalated in montmorillonite by DFT simulations
title_full_unstemmed Molecular structure and ammonia gas adsorption capacity of a Cu(II)-1,10-phenanthroline complex intercalated in montmorillonite by DFT simulations
title_sort Molecular structure and ammonia gas adsorption capacity of a Cu(II)-1,10-phenanthroline complex intercalated in montmorillonite by DFT simulations
dc.creator.none.fl_str_mv Sainz-Díaz, C. Ignacio
Castellini, Elena
Escamilla-Roa, Elizabeth
Bernini, Fabrizio
Malferrari, Daniele
Brigatti, Maria Franca
Borsari, Marco
author Sainz-Díaz, C. Ignacio
author_facet Sainz-Díaz, C. Ignacio
Castellini, Elena
Escamilla-Roa, Elizabeth
Bernini, Fabrizio
Malferrari, Daniele
Brigatti, Maria Franca
Borsari, Marco
author_role author
author2 Castellini, Elena
Escamilla-Roa, Elizabeth
Bernini, Fabrizio
Malferrari, Daniele
Brigatti, Maria Franca
Borsari, Marco
author2_role author
author
author
author
author
author
dc.contributor.none.fl_str_mv European Commission
Ministerio de Ciencia e Innovación (España)
Agencia Estatal de Investigación (España)
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Montmorillonite
DFT calculations
Cu-phenanthroline
Adsorption
Ammonia
Gas trapping
topic Montmorillonite
DFT calculations
Cu-phenanthroline
Adsorption
Ammonia
Gas trapping
description A hydrated complex of 1,10-phenanthroline with Cu cation was intercalated in the interlayer space of montmorillonite. This intercalation occurs initially by through a cation exchange mechanism in which the charge of the complex cation compensates the excess of the negative charge of the interlayer, then, once the cation exchange capacity (CEC) value has been reached, by direct adsorption of the sulfate salt of this complex (i.e. the cation together with its sulfate counterion). This material has showed interesting entrapping properties of gaseous phases and a peculiar chemical reactivity. However, the complete characterization and explanation of the formation of these materials is difficult with only experimental techniques. Hence, we used computational methods at atomic level to know how are the molecular structure of these complexes and their adsorption capacity of ammonia inside the interlayer confined space of montmorillonite for a better understanding of the experimental behaviour. First Principles calculations were performed based on Density Functional Theory (DFT). The intercalation of the phenanthroline-Cu(II) complex inside the nanoconfined interlayer of montmorillonite is energetically favourable in the relative proportion observed experimentally, being a cation exchange process. The further adsorption of the sulfate salt of the phenanthroline-Cu complex is also energetically possible. The adsorption of ammonia molecules in these montmorillonite-phenanthroline-Cu complexes was also favourable according with experimental behaviour.
publishDate 2021
dc.date.none.fl_str_mv 2021
2024
2024
2024
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Publisher's version
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/360283
url http://hdl.handle.net/10261/360283
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/MINECO//FIS2016-77692-C2-2-P
info:eu-repo/grantAgreement/EC/H2020/CA17120
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/PCIN-2017-098
http://dx.doi.org/10.1016/j.micromeso.2021.111408
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Elsevier BV
publisher.none.fl_str_mv Elsevier BV
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
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