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Interactions between Reduced Graphene Oxide with Monomers of (Calcium) Silicate Hydrates: A First-Principles Study

Izadifar, Mohammadreza 1; Dolado, Jorge S.; Thissen, Peter 1; Ayuela, Andres
1 Institut für Funktionelle Grenzflächen (IFG), Karlsruher Institut für Technologie (KIT)


Graphene is a two-dimensional material, with exceptional mechanical, electrical, and thermal properties. Graphene-based materials are, therefore, excellent candidates for use in nanocomposites. We investigated reduced graphene oxide (rGO), which is produced easily by oxidizing and exfoliating graphite in calcium silicate hydrate (CSHs) composites, for use in cementitious materials. The density functional theory was used to study the binding of moieties, on the rGO surface (e.g., hydroxyl-OH/rGO and epoxide/rGO groups), to CSH units, such as silicate tetrahedra, calcium ions, and OH groups. The simulations indicate complex interactions between OH/rGO and silicate tetrahedra, involving condensation reactions and selective repairing of the rGO lattice to reform pristine graphene. The condensation reactions even occurred in the presence of calcium ions and hydroxyl groups. In contrast, rGO/CSH interactions remained close to the initial structural models of the epoxy rGO surface. The simulations indicate that specific CSHs, containing rGO with different interfacial topologies, can be manufactured using coatings of either epoxide or hydroxyl groups. ... mehr

Verlagsausgabe §
DOI: 10.5445/IR/1000139269
Veröffentlicht am 30.03.2022
DOI: 10.3390/nano11092248
Zitationen: 18
Web of Science
Zitationen: 16
Zitationen: 20
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Funktionelle Grenzflächen (IFG)
Publikationstyp Zeitschriftenaufsatz
Publikationsmonat/-jahr 09.2021
Sprache Englisch
Identifikator ISSN: 2079-4991
KITopen-ID: 1000139269
HGF-Programm 43.33.11 (POF IV, LK 01) Adaptive and Bioinstructive Materials Systems
Erschienen in Nanomaterials
Verlag MDPI
Band 11
Heft 9
Seiten Art. Nr.: 2248
Vorab online veröffentlicht am 31.08.2021
Schlagwörter composite material; calcium silicate hydrate; interlayer microstructure; nanomaterials; DFT calculations; reduced graphene oxide
Nachgewiesen in Web of Science
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