Izadifar, Mohammadreza ; Dolado, Jorge S. ; Thissen, Peter ; Ayuela, Andres (2021)
Interactions between Reduced Graphene Oxide with Monomers of (Calcium) Silicate Hydrates: A First-Principles Study.
In: Nanomaterials, 11 (9)
doi: 10.3390/nano11092248
Article, Bibliographie
This is the latest version of this item.
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.
| Item Type: | Article |
|---|---|
| Erschienen: | 2021 |
| Creators: | Izadifar, Mohammadreza ; Dolado, Jorge S. ; Thissen, Peter ; Ayuela, Andres |
| Type of entry: | Bibliographie |
| Title: | Interactions between Reduced Graphene Oxide with Monomers of (Calcium) Silicate Hydrates: A First-Principles Study |
| Language: | English |
| Date: | 2021 |
| Place of Publication: | Basel |
| Publisher: | MDPI |
| Journal or Publication Title: | Nanomaterials |
| Volume of the journal: | 11 |
| Issue Number: | 9 |
| Collation: | 14 Seiten |
| DOI: | 10.3390/nano11092248 |
| Corresponding Links: | |
| 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. |
| Uncontrolled Keywords: | composite material, calcium silicate hydrate, interlayer microstructure, nanomaterials, DFT calculations, reduced graphene oxide |
| 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 13 Department of Civil and Environmental Engineering Sciences > Institute of Construction and Building Materials |
| Date Deposited: | 15 Jan 2024 12:50 |
| Last Modified: | 15 Jan 2024 12:50 |
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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)
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