Izadifar, Mohammadreza ; Dolado, Jorge S. ; 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
Artikel, Zweitveröffentlichung, Verlagsversion
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Kurzbeschreibung (Abstract)
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.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2024 |
| Autor(en): | Izadifar, Mohammadreza ; Dolado, Jorge S. ; Thissen, Peter ; Ayuela, Andres |
| Art des Eintrags: | Zweitveröffentlichung |
| Titel: | Interactions between Reduced Graphene Oxide with Monomers of (Calcium) Silicate Hydrates: A First-Principles Study |
| Sprache: | Englisch |
| Publikationsjahr: | 12 Januar 2024 |
| Ort: | Darmstadt |
| Publikationsdatum der Erstveröffentlichung: | 2021 |
| Ort der Erstveröffentlichung: | Basel |
| Verlag: | MDPI |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Nanomaterials |
| Jahrgang/Volume einer Zeitschrift: | 11 |
| (Heft-)Nummer: | 9 |
| Kollation: | 14 Seiten |
| DOI: | 10.26083/tuprints-00019550 |
| URL / URN: | https://tuprints.ulb.tu-darmstadt.de/19550 |
| Zugehörige Links: | |
| Herkunft: | Zweitveröffentlichung DeepGreen |
| Kurzbeschreibung (Abstract): | 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. |
| Freie Schlagworte: | composite material, calcium silicate hydrate, interlayer microstructure, nanomaterials, DFT calculations, reduced graphene oxide |
| Status: | Verlagsversion |
| URN: | urn:nbn:de:tuda-tuprints-195502 |
| Sachgruppe der Dewey Dezimalklassifikatin (DDC): | 600 Technik, Medizin, angewandte Wissenschaften > 624 Ingenieurbau und Umwelttechnik 600 Technik, Medizin, angewandte Wissenschaften > 660 Technische Chemie |
| Fachbereich(e)/-gebiet(e): | 13 Fachbereich Bau- und Umweltingenieurwissenschaften 13 Fachbereich Bau- und Umweltingenieurwissenschaften > Institut für Werkstoffe im Bauwesen |
| Hinterlegungsdatum: | 12 Jan 2024 15:03 |
| Letzte Änderung: | 15 Jan 2024 14:32 |
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| Suche nach Titel in: | TUfind oder in Google |
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- Interactions between Reduced Graphene Oxide with Monomers of (Calcium) Silicate Hydrates: A First-Principles Study. (deposited 12 Jan 2024 15:03) [Gegenwärtig angezeigt]
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