Design of improved thermoelectric and thermal energy storage properties of katoite, the stable hydration product of calcium aluminate cement

The use of sustainable cementitious materials as a low-cost thermal energy storage medium and thermoelectric generator is currently gaining attention. However, considerable improvement is required to increase their heat storage density and thermoelectric efficiency. In this research, we design anion...

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Detalles Bibliográficos
Autores: Agbaoye, Ridwan O., Ayuela, Andrés, Dolado, Jorge S.
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2025
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/405640
Acceso en línea:http://hdl.handle.net/10261/405640
Access Level:acceso abierto
Palabra clave:Sustainable cementitious materials
Katoite
Lattice thermal conductivity
Thermoelectric properties
Thermoelectric figure of merit
Electronic structure
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spelling Design of improved thermoelectric and thermal energy storage properties of katoite, the stable hydration product of calcium aluminate cementAgbaoye, Ridwan O.Ayuela, AndrésDolado, Jorge S.Sustainable cementitious materialsKatoiteLattice thermal conductivityThermoelectric propertiesThermoelectric figure of meritElectronic structureThe use of sustainable cementitious materials as a low-cost thermal energy storage medium and thermoelectric generator is currently gaining attention. However, considerable improvement is required to increase their heat storage density and thermoelectric efficiency. In this research, we design anion and cation doping models that result in the improvement of the thermoelectric properties of katoite (Ca3Al2(OH)12). We use density functional theory and Boltzmann transport theory methodologies to explore katoite's intrinsic and improved thermoelectric properties. With appropriate doping, we predicted the maximum ZT of 0.31 and 0.6 for electron and hole doping, respectively. Our results indicate that sustainable building can be achieved by appropriately doping katoite-based calcium aluminate cement to improve the thermal energy density and thermoelectric efficiency.This research was conducted in the scope of the Transnational Laboratory (LTC) Green Concrete. The project has received funding from the European Union's Horizon 2020 research and innovation program under grant agreements No. 964450 (MIRACLE project, www.miracle-concrete.eu). We acknowledge the grants nos. PID2022-137845NB-C22, PID2022-139230NB-I00, and TED2021-132074B-C31-C32 funded by MICIU/AEI/10.13039/501100011033, by ERDF/EU and the European Union NextGenerationEU/PRTR”, Jorge S. Dolado acknowledge the CESGA supercomputing center for access to computing resources.Peer reviewedElsevierEuropean CommissionMinisterio de Ciencia, Innovación y Universidades (España)Agencia Estatal de Investigación (España)Green Concrete LTCConsejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202520252025info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionapplication/pdfhttp://hdl.handle.net/10261/405640reponame: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##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/EC/H2020/964450info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2022-137845NB-C22info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2022-139230NB-I00info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/TED2021-132074B-C31info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/TED2021-132074B-C32https://doi.org/10.1016/j.matdes.2025.114678Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/4056402026-05-22T06:33:51Z
dc.title.none.fl_str_mv Design of improved thermoelectric and thermal energy storage properties of katoite, the stable hydration product of calcium aluminate cement
title Design of improved thermoelectric and thermal energy storage properties of katoite, the stable hydration product of calcium aluminate cement
spellingShingle Design of improved thermoelectric and thermal energy storage properties of katoite, the stable hydration product of calcium aluminate cement
Agbaoye, Ridwan O.
Sustainable cementitious materials
Katoite
Lattice thermal conductivity
Thermoelectric properties
Thermoelectric figure of merit
Electronic structure
title_short Design of improved thermoelectric and thermal energy storage properties of katoite, the stable hydration product of calcium aluminate cement
title_full Design of improved thermoelectric and thermal energy storage properties of katoite, the stable hydration product of calcium aluminate cement
title_fullStr Design of improved thermoelectric and thermal energy storage properties of katoite, the stable hydration product of calcium aluminate cement
title_full_unstemmed Design of improved thermoelectric and thermal energy storage properties of katoite, the stable hydration product of calcium aluminate cement
title_sort Design of improved thermoelectric and thermal energy storage properties of katoite, the stable hydration product of calcium aluminate cement
dc.creator.none.fl_str_mv Agbaoye, Ridwan O.
Ayuela, Andrés
Dolado, Jorge S.
author Agbaoye, Ridwan O.
author_facet Agbaoye, Ridwan O.
Ayuela, Andrés
Dolado, Jorge S.
author_role author
author2 Ayuela, Andrés
Dolado, Jorge S.
author2_role author
author
dc.contributor.none.fl_str_mv European Commission
Ministerio de Ciencia, Innovación y Universidades (España)
Agencia Estatal de Investigación (España)
Green Concrete LTC
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Sustainable cementitious materials
Katoite
Lattice thermal conductivity
Thermoelectric properties
Thermoelectric figure of merit
Electronic structure
topic Sustainable cementitious materials
Katoite
Lattice thermal conductivity
Thermoelectric properties
Thermoelectric figure of merit
Electronic structure
description The use of sustainable cementitious materials as a low-cost thermal energy storage medium and thermoelectric generator is currently gaining attention. However, considerable improvement is required to increase their heat storage density and thermoelectric efficiency. In this research, we design anion and cation doping models that result in the improvement of the thermoelectric properties of katoite (Ca3Al2(OH)12). We use density functional theory and Boltzmann transport theory methodologies to explore katoite's intrinsic and improved thermoelectric properties. With appropriate doping, we predicted the maximum ZT of 0.31 and 0.6 for electron and hole doping, respectively. Our results indicate that sustainable building can be achieved by appropriately doping katoite-based calcium aluminate cement to improve the thermal energy density and thermoelectric efficiency.
publishDate 2025
dc.date.none.fl_str_mv 2025
2025
2025
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/10261/405640
url http://hdl.handle.net/10261/405640
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#
#PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/EC/H2020/964450
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2022-137845NB-C22
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2022-139230NB-I00
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/TED2021-132074B-C31
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/TED2021-132074B-C32
https://doi.org/10.1016/j.matdes.2025.114678
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
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
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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