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. 2021 Jul 16;11(7):543.
doi: 10.3390/membranes11070543.

First-Principles Density Functional Theory Calculations of Bilayer Membranes Heterostructures of Ti3C2T2 (MXene)/Graphene and AgNPs

Golibjon R Berdiyorov  1 , Mohamed E Madjet  2 , Khaled A Mahmoud  1
Affiliations

First-Principles Density Functional Theory Calculations of Bilayer Membranes Heterostructures of Ti3C2T2 (MXene)/Graphene and AgNPs

Golibjon R Berdiyorov et al. Membranes (Basel). .

Abstract

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.

Keywords: AgNPs; DFT; MXene; graphene; membrane separation.

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Conflict of interest statement

The authors declare no conflict of interest.

Figures

Figure 1
Figure 1
(a–c) Optimized structures of MXene/graphene bilayers with respect to the interlayer distance d. (d) The total energy difference of graphene/graphene and MXene/graphene samples as a function of d.
Figure 2
Figure 2
(a–c) Fully optimized structures of MXene/graphene systems. (d) Binding energies (per atom) of graphene/graphene, MXene/MXene, and MXene/graphene bilayer systems. The results for MXene/graphene systems are highlighted by thick red curves.
Figure 3
Figure 3
Electrostatic potential variations across the layers of graphene/graphene, MXene/MXene (a), and MXene/graphene bilayer samples (b).
Figure 4
Figure 4
(a–d) Fully optimized structures of graphene/graphene and MXene/graphene systems in the presence of water molecules. (e) Binding energies of graphene/graphene and MXene/graphene systems in the presence of water molecules.
Figure 5
Figure 5
(a) Optimized structures of isolated Agn nanoclusters. (b–d) Optimized structures of Ag5 nanoparticles on Ti3C2F2 (b), Ti3C2O2 (c) and Ti3C2(OH)2 (d).
Figure 6
Figure 6
Adsorption energies of Agn nanoclusters on the surface of Ti3C2F2 (black columns), Ti3C2O2 (red columns), and Ti3C2(OH)2 (blue columns).
Figure 7
Figure 7
(a–c) Optimized structures of Ti3C2F2 (a), Ti3C2O2 (b) and Ti3C2(OH)2 (c) bilayer MXene structures with Ag6 nanocluster intercalation. (d) Binding energies of MXene layers for different Agn nanoparticles. Inset in (d) shows the optimized structure of Ti3C2O2 MXene bilayer with Ag2 nanocluster between the layers.
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