Water Adsorption on the β-Dicalcium Silicate Surface from DFT Simulations

beta-dicalcium silicate (beta-Ca2SiO4 or beta-C2S in cement chemistry notation) is one of the most important minerals in cement. An improvement of its hydration rate would be the key point for developing environmentally-friendly cements with lower energy consumption and CO2 emissions. However, there...

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Autores: Wang, Qianqian, Manzano Moro, Hegoi, López Arbeloa, Iñigo María, Shen, Xiaodong
Tipo de recurso: artículo
Fecha de publicación:2018
País:España
Institución:Universidad del País Vasco
Repositorio:Addi. Archivo Digital para la Docencia y la Investigación
OAI Identifier:oai:addi.ehu.eus:10810/32307
Acceso en línea:http://hdl.handle.net/10810/32307
Access Level:acceso abierto
Palabra clave:belite
hydration
density functional theory
water adsorption
calcium silicate
tricalcium silicate
molecular-dynamics
energy-storage
1st principles
liquid water
force-field
dissolution
reactivity
calcium
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spelling Water Adsorption on the β-Dicalcium Silicate Surface from DFT SimulationsWang, QianqianManzano Moro, HegoiLópez Arbeloa, Iñigo MaríaShen, Xiaodongbelitehydrationdensity functional theorywater adsorptioncalcium silicatetricalcium silicatemolecular-dynamicsenergy-storage1st principlesliquid waterforce-fieldhydrationdissolutionreactivitycalciumbeta-dicalcium silicate (beta-Ca2SiO4 or beta-C2S in cement chemistry notation) is one of the most important minerals in cement. An improvement of its hydration rate would be the key point for developing environmentally-friendly cements with lower energy consumption and CO2 emissions. However, there is a lack of fundamental understanding on the water/beta-C2S surface interactions. In this work, we aim to evaluate the water adsorption on three beta-C2S surfaces at the atomic scale using density functional theory (DFT) calculations. Our results indicate that thermodynamically favorable water adsorption takes place in several surface sites with a broad range of adsorption energies (-0.78 to -1.48 eV) depending on the particular mineral surface and adsorption site. To clarify the key factor governing the adsorption of the electronic properties of water at the surface were analyzed. The partial density of states (DOS), charge analysis, and electron density difference analyses suggest a dual interaction of water with a beta-C2S (100) surface including a nucleophilic interaction of the water oxygen lone pair with surface calcium atoms and an electrophilic interaction (hydrogen bond) of one water hydrogen with surface oxygen atoms. Despite the elucidation of the adsorption mechanism, no correlation was found between the electronic structure and the adsorption energies.National Natural Science Foundation of China (No. 51602148), the Priority Academic Program Development of Jiangsu Higher Education Institutions (PAPD), the Program for Innovative Research Team in the University of Ministry of Education of China (No. IRT_15R35), the financial support from the Departamento de Educacion, Politica Linguistica y Cultura del Gobierno Vasco (IT912-16) and the ELKARTEK project.MDPI201920192018info:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10810/32307reponame:Addi. Archivo Digital para la Docencia y la Investigacióninstname:Universidad del País VascoIngléshttps://www.mdpi.com/2075-163X/8/9/386info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/3.0/es/oai:addi.ehu.eus:10810/323072026-06-18T09:23:17Z
dc.title.none.fl_str_mv Water Adsorption on the β-Dicalcium Silicate Surface from DFT Simulations
title Water Adsorption on the β-Dicalcium Silicate Surface from DFT Simulations
spellingShingle Water Adsorption on the β-Dicalcium Silicate Surface from DFT Simulations
Wang, Qianqian
belite
hydration
density functional theory
water adsorption
calcium silicate
tricalcium silicate
molecular-dynamics
energy-storage
1st principles
liquid water
force-field
hydration
dissolution
reactivity
calcium
title_short Water Adsorption on the β-Dicalcium Silicate Surface from DFT Simulations
title_full Water Adsorption on the β-Dicalcium Silicate Surface from DFT Simulations
title_fullStr Water Adsorption on the β-Dicalcium Silicate Surface from DFT Simulations
title_full_unstemmed Water Adsorption on the β-Dicalcium Silicate Surface from DFT Simulations
title_sort Water Adsorption on the β-Dicalcium Silicate Surface from DFT Simulations
dc.creator.none.fl_str_mv Wang, Qianqian
Manzano Moro, Hegoi
López Arbeloa, Iñigo María
Shen, Xiaodong
author Wang, Qianqian
author_facet Wang, Qianqian
Manzano Moro, Hegoi
López Arbeloa, Iñigo María
Shen, Xiaodong
author_role author
author2 Manzano Moro, Hegoi
López Arbeloa, Iñigo María
Shen, Xiaodong
author2_role author
author
author
dc.subject.none.fl_str_mv belite
hydration
density functional theory
water adsorption
calcium silicate
tricalcium silicate
molecular-dynamics
energy-storage
1st principles
liquid water
force-field
hydration
dissolution
reactivity
calcium
topic belite
hydration
density functional theory
water adsorption
calcium silicate
tricalcium silicate
molecular-dynamics
energy-storage
1st principles
liquid water
force-field
hydration
dissolution
reactivity
calcium
description beta-dicalcium silicate (beta-Ca2SiO4 or beta-C2S in cement chemistry notation) is one of the most important minerals in cement. An improvement of its hydration rate would be the key point for developing environmentally-friendly cements with lower energy consumption and CO2 emissions. However, there is a lack of fundamental understanding on the water/beta-C2S surface interactions. In this work, we aim to evaluate the water adsorption on three beta-C2S surfaces at the atomic scale using density functional theory (DFT) calculations. Our results indicate that thermodynamically favorable water adsorption takes place in several surface sites with a broad range of adsorption energies (-0.78 to -1.48 eV) depending on the particular mineral surface and adsorption site. To clarify the key factor governing the adsorption of the electronic properties of water at the surface were analyzed. The partial density of states (DOS), charge analysis, and electron density difference analyses suggest a dual interaction of water with a beta-C2S (100) surface including a nucleophilic interaction of the water oxygen lone pair with surface calcium atoms and an electrophilic interaction (hydrogen bond) of one water hydrogen with surface oxygen atoms. Despite the elucidation of the adsorption mechanism, no correlation was found between the electronic structure and the adsorption energies.
publishDate 2018
dc.date.none.fl_str_mv 2018
2019
2019
dc.type.none.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10810/32307
url http://hdl.handle.net/10810/32307
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv https://www.mdpi.com/2075-163X/8/9/386
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/3.0/es/
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/3.0/es/
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv MDPI
publisher.none.fl_str_mv MDPI
dc.source.none.fl_str_mv reponame:Addi. Archivo Digital para la Docencia y la Investigación
instname:Universidad del País Vasco
instname_str Universidad del País Vasco
reponame_str Addi. Archivo Digital para la Docencia y la Investigación
collection Addi. Archivo Digital para la Docencia y la Investigación
repository.name.fl_str_mv
repository.mail.fl_str_mv
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