Doping as a Way To Protect Silicate Chains in Calcium Silicate Hydrates

A critical challenge in reducing anthropogenic impacts on the environment is to decrease the carbon footprint of the cement industry. A key concern in the search for more sustainable cement designs is the understanding and control of the depolymerization process that eventually determines the integr...

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Bibliographic Details
Published in:ACS sustainable chemistry & engineering 2018-11, Vol.6 (11), p.15015-15021
Main Authors: Dupuis, Romain, Dolado, Jorge S, Surga, Jose, Ayuela, Andrés
Format: Article
Language:English
Subjects:
Chemical Sciences
Condensed Matter
Physics
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Summary:A critical challenge in reducing anthropogenic impacts on the environment is to decrease the carbon footprint of the cement industry. A key concern in the search for more sustainable cement designs is the understanding and control of the depolymerization process that eventually determines the integrity of their silicate chains under mechanical, chemical, or thermal stresses. Herein, we use metadynamics to show that the depolymerization of cement silicate skeletons consists of hydroxylation followed by bond-breaking. We then clarify the local effects of doping the silicate chains: a stable pentacoordinate state following hydroxylation is promoted by aluminum atoms but restrained by phosphorus additions, the presence of two dopants being related to energy landscapes less favorable to bond-breaking. The role of these dopants is explained in cement-based materials and is key to the quest for low-cost opportunities to preserve the strength of cement for high temperatures or even over time.
ISSN:2168-0485
2168-0485
DOI:10.1021/acssuschemeng.8b03488