Structural study of selenium(IV) substitutions in calcite

Autores
Aurelio, Gabriela; Fernández Martínez, Alejandro; Cuello, Gabriel Julio; Roman Ross, Gabriela; Alliot, Isabelle; Charlet, Laurent
Año de publicación
2010
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this work we present the results of a crystallographic study of synthetic calcite co-precipitated with selenium. We investigated both at a macroscopic and nanoscopic level, whether Se(IV) can be incorporated to bulk calcite by substitution at carbon sites. Neutron diffraction experiments, EXAFS spectroscopy and a theoretical modeling of the crystallographic structure using VASP are reported. We have found that the calcite unit cell volume obtained from the VASP simulations increases linearly with Se content in the structure. This allows estimating the Se content effectively incorporated into calcite based on volume measurements. Diffraction results are combined with VASP modeling to estimate a concentration of Se(IV) co-precipitated with calcite of 30–75 mmol/kg solid. EXAFS spectroscopy, in combination with our theoretical model of the local structure surrounding the Se atom, confirms the possibility of selenite ion substituting for carbonate anion in the calcite structure.
Fil: Aurelio, Gabriela. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte; Argentina
Fil: Fernández Martínez, Alejandro. Universite Grenoble Alpes; Francia. Institut Laue Langevin; Francia. Centre National de la Recherche Scientifique; Francia
Fil: Cuello, Gabriel Julio. Institut Laue Langevin; Francia. Universidad del País Vasco; España. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Roman Ross, Gabriela. Universidad de Girona; España
Fil: Alliot, Isabelle. European Synchrotron Radiation Facility; Francia
Fil: Charlet, Laurent. Universite Grenoble Alpes; Francia
Materia
CALCITE
CO-PRECIPITATION
DFT MODELING
EXAFS
NEUTRON DIFFRACTION
SELENIUM
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:11336/124858
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/124858
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Structural study of selenium(IV) substitutions in calciteAurelio, GabrielaFernández Martínez, AlejandroCuello, Gabriel JulioRoman Ross, GabrielaAlliot, IsabelleCharlet, LaurentCALCITECO-PRECIPITATIONDFT MODELINGEXAFSNEUTRON DIFFRACTIONSELENIUMhttps://purl.org/becyt/ford/1.5https://purl.org/becyt/ford/1In this work we present the results of a crystallographic study of synthetic calcite co-precipitated with selenium. We investigated both at a macroscopic and nanoscopic level, whether Se(IV) can be incorporated to bulk calcite by substitution at carbon sites. Neutron diffraction experiments, EXAFS spectroscopy and a theoretical modeling of the crystallographic structure using VASP are reported. We have found that the calcite unit cell volume obtained from the VASP simulations increases linearly with Se content in the structure. This allows estimating the Se content effectively incorporated into calcite based on volume measurements. Diffraction results are combined with VASP modeling to estimate a concentration of Se(IV) co-precipitated with calcite of 30–75 mmol/kg solid. EXAFS spectroscopy, in combination with our theoretical model of the local structure surrounding the Se atom, confirms the possibility of selenite ion substituting for carbonate anion in the calcite structure.Fil: Aurelio, Gabriela. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte; ArgentinaFil: Fernández Martínez, Alejandro. Universite Grenoble Alpes; Francia. Institut Laue Langevin; Francia. Centre National de la Recherche Scientifique; FranciaFil: Cuello, Gabriel Julio. Institut Laue Langevin; Francia. Universidad del País Vasco; España. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Roman Ross, Gabriela. Universidad de Girona; EspañaFil: Alliot, Isabelle. European Synchrotron Radiation Facility; FranciaFil: Charlet, Laurent. Universite Grenoble Alpes; FranciaElsevier Science2010-02info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/124858Aurelio, Gabriela; Fernández Martínez, Alejandro; Cuello, Gabriel Julio; Roman Ross, Gabriela; Alliot, Isabelle; et al.; Structural study of selenium(IV) substitutions in calcite; Elsevier Science; Chemical Geology; 270; 1-4; 2-2010; 249-2560009-2541CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0009254109004719?via%3Dihubinfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.chemgeo.2009.12.004info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:28:14Zoai:ri.conicet.gov.ar:11336/124858instacron: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:34982025-09-29 10:28:14.888CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Structural study of selenium(IV) substitutions in calcite
title Structural study of selenium(IV) substitutions in calcite
spellingShingle Structural study of selenium(IV) substitutions in calcite
Aurelio, Gabriela
CALCITE
CO-PRECIPITATION
DFT MODELING
EXAFS
NEUTRON DIFFRACTION
SELENIUM
title_short Structural study of selenium(IV) substitutions in calcite
title_full Structural study of selenium(IV) substitutions in calcite
title_fullStr Structural study of selenium(IV) substitutions in calcite
title_full_unstemmed Structural study of selenium(IV) substitutions in calcite
title_sort Structural study of selenium(IV) substitutions in calcite
dc.creator.none.fl_str_mv Aurelio, Gabriela
Fernández Martínez, Alejandro
Cuello, Gabriel Julio
Roman Ross, Gabriela
Alliot, Isabelle
Charlet, Laurent
author Aurelio, Gabriela
author_facet Aurelio, Gabriela
Fernández Martínez, Alejandro
Cuello, Gabriel Julio
Roman Ross, Gabriela
Alliot, Isabelle
Charlet, Laurent
author_role author
author2 Fernández Martínez, Alejandro
Cuello, Gabriel Julio
Roman Ross, Gabriela
Alliot, Isabelle
Charlet, Laurent
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv CALCITE
CO-PRECIPITATION
DFT MODELING
EXAFS
NEUTRON DIFFRACTION
SELENIUM
topic CALCITE
CO-PRECIPITATION
DFT MODELING
EXAFS
NEUTRON DIFFRACTION
SELENIUM
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.5
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv In this work we present the results of a crystallographic study of synthetic calcite co-precipitated with selenium. We investigated both at a macroscopic and nanoscopic level, whether Se(IV) can be incorporated to bulk calcite by substitution at carbon sites. Neutron diffraction experiments, EXAFS spectroscopy and a theoretical modeling of the crystallographic structure using VASP are reported. We have found that the calcite unit cell volume obtained from the VASP simulations increases linearly with Se content in the structure. This allows estimating the Se content effectively incorporated into calcite based on volume measurements. Diffraction results are combined with VASP modeling to estimate a concentration of Se(IV) co-precipitated with calcite of 30–75 mmol/kg solid. EXAFS spectroscopy, in combination with our theoretical model of the local structure surrounding the Se atom, confirms the possibility of selenite ion substituting for carbonate anion in the calcite structure.
Fil: Aurelio, Gabriela. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte; Argentina
Fil: Fernández Martínez, Alejandro. Universite Grenoble Alpes; Francia. Institut Laue Langevin; Francia. Centre National de la Recherche Scientifique; Francia
Fil: Cuello, Gabriel Julio. Institut Laue Langevin; Francia. Universidad del País Vasco; España. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Roman Ross, Gabriela. Universidad de Girona; España
Fil: Alliot, Isabelle. European Synchrotron Radiation Facility; Francia
Fil: Charlet, Laurent. Universite Grenoble Alpes; Francia
description In this work we present the results of a crystallographic study of synthetic calcite co-precipitated with selenium. We investigated both at a macroscopic and nanoscopic level, whether Se(IV) can be incorporated to bulk calcite by substitution at carbon sites. Neutron diffraction experiments, EXAFS spectroscopy and a theoretical modeling of the crystallographic structure using VASP are reported. We have found that the calcite unit cell volume obtained from the VASP simulations increases linearly with Se content in the structure. This allows estimating the Se content effectively incorporated into calcite based on volume measurements. Diffraction results are combined with VASP modeling to estimate a concentration of Se(IV) co-precipitated with calcite of 30–75 mmol/kg solid. EXAFS spectroscopy, in combination with our theoretical model of the local structure surrounding the Se atom, confirms the possibility of selenite ion substituting for carbonate anion in the calcite structure.
publishDate 2010
dc.date.none.fl_str_mv 2010-02
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/11336/124858
Aurelio, Gabriela; Fernández Martínez, Alejandro; Cuello, Gabriel Julio; Roman Ross, Gabriela; Alliot, Isabelle; et al.; Structural study of selenium(IV) substitutions in calcite; Elsevier Science; Chemical Geology; 270; 1-4; 2-2010; 249-256
0009-2541
CONICET Digital
CONICET
url http://hdl.handle.net/11336/124858
identifier_str_mv Aurelio, Gabriela; Fernández Martínez, Alejandro; Cuello, Gabriel Julio; Roman Ross, Gabriela; Alliot, Isabelle; et al.; Structural study of selenium(IV) substitutions in calcite; Elsevier Science; Chemical Geology; 270; 1-4; 2-2010; 249-256
0009-2541
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://www.sciencedirect.com/science/article/pii/S0009254109004719?via%3Dihub
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.chemgeo.2009.12.004
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
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 13.070432

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