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

Izadifar, Mohammadreza ; Sánchez Dolado, Jorge ; Thissen, Peter ; Ayuela, Andres (2024)
Interactions between Reduced Graphene Oxide with Monomers of (Calcium) Silicate Hydrates: A First-Principles Study.
In: Nanomaterials, 2021, 11 (9)
doi: 10.26083/tuprints-00019550
Article, Secondary publication, Publisher's Version

Copyright Information: CC BY 4.0 International - Creative Commons, Attribution.

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Item Type: Article
Type of entry: Secondary publication
Title: Interactions between Reduced Graphene Oxide with Monomers of (Calcium) Silicate Hydrates: A First-Principles Study
Language: English
Date: 12 January 2024
Place of Publication: Darmstadt
Year of primary publication: 2021
Place of primary publication: Basel
Publisher: MDPI
Journal or Publication Title: Nanomaterials
Volume of the journal: 11
Issue Number: 9
Collation: 14 Seiten
DOI: 10.26083/tuprints-00019550
Corresponding Links:
Origin: Secondary publication DeepGreen

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. The results fill a knowledge gap, by establishing a connection between the chemical compositions of CSH units and rGO, and confirm that a wet chemical method can be used to produce pristine graphene by removing hydroxyl defects from rGO.

Uncontrolled Keywords: composite material, calcium silicate hydrate, interlayer microstructure, nanomaterials, DFT calculations, reduced graphene oxide
Status: Publisher's Version
URN: urn:nbn:de:tuda-tuprints-195502
Classification DDC: 600 Technology, medicine, applied sciences > 624 Civil engineering and environmental protection engineering
600 Technology, medicine, applied sciences > 660 Chemical engineering
Divisions: 13 Department of Civil and Environmental Engineering Sciences > Institute of Construction and Building Materials
Date Deposited: 12 Jan 2024 15:03
Last Modified: 12 Mar 2024 14:54
SWORD Depositor: Deep Green
URI: https://tuprints.ulb.tu-darmstadt.de/id/eprint/19550
PPN: 516176706
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