First-Principles Density Functional Theory Calculations of Bilayer Membranes Heterostructures of Ti3C2T2 (MXene)/Graphene and AgNPs
Autor: | Mohamed Madjet, Golibjon Berdiyorov, Khaled A. Mahmoud |
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Jazyk: | angličtina |
Rok vydání: | 2021 |
Předmět: |
Materials science
Binding energy Filtration and Separation 02 engineering and technology TP1-1185 010402 general chemistry 01 natural sciences DFT Silver nanoparticle Article Nanoclusters law.invention Chemical engineering law Chemical Engineering (miscellaneous) Graphene Process Chemistry and Technology Bilayer Chemical technology membrane separation graphene 021001 nanoscience & nanotechnology 0104 chemical sciences AgNPs Membrane Surface modification Density functional theory TP155-156 0210 nano-technology MXene |
Zdroj: | Membranes Membranes, Vol 11, Iss 543, p 543 (2021) Volume 11 Issue 7 |
ISSN: | 2077-0375 |
Popis: | The properties of two-dimensional (2D) layered membrane systems can be medullated by the stacking arrangement and the heterostructure composition of the membrane. This largely affects the performance and stability of such membranes. Here, we have used first-principle density functional theory calculations to conduct a comparative study of two heterostructural bilayer systems of the 2D-MXene (Ti3C2T2, T = F, O, and OH) sheets with graphene and silver nanoparticles (AgNPs). For all considered surface terminations, the binding energy of the MXene/graphene and MXene/AgNPs bilayers increases as compared with graphene/graphene and MXene/MXene bilayer structures. Such strong interlayer interactions are due to profound variations of electrostatic potential across the layers. Larger interlayer binding energies in MXene/graphene systems were obtained even in the presence of water molecules, indicating enhanced stability of such a hybrid system against delamination. We also studied the structural properties of Ti3C2X2 MXene (X = F, O and OH) decorated with silver nanoclusters Agn (n ≤ 6). We found that regardless of surface functionalization, Ag nanoclusters were strongly adsorbed on the surface of MXene. In addition, Ag nanoparticles enhanced the binding energy between MXene layers. These findings can be useful in enhancing the structural properties of MXene membranes for water purification applications. |
Databáze: | OpenAIRE |
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