Since the successful mechanical cleavage of graphite into one single atomic-layered carbon plane, new atomic-sized materials have been synthesized in the last decade, such as hexagonal boron nitride (h-BN), black phosphorus, transition metal dichalcogenides (TMDs), transition metal oxides (TMOs), even Van der Waals heterostructures formed by those materials stacked together, and so on. Recently, Brazilian researchers Ariane Schimidt and Aldo Zarbin have reported a simple, scalable, and effective route to synthesize, disperse, exfoliate and process different molybdenum-based 2D material, such as molybdenum trioxide (MoO3) and molybdenum disulfide (MoS&lt;span style="font-size:10.8333px"&gt;2&lt;/span&gt;), through the liquid-liquid interfacial route (LLIR). By handling the mixture of crystalline MoO3 and MoS2 with acetonitrile (ACN), layered MoS2 becomes homogeneously disperse, while MoO3 gets agglomerated as a bulk solid. Such a dispersive material in ACN is exfoliated. Acetonitrile has three functions in this process: separates the sulfide/oxide mixture, exfoliates the sulfide material, and stabilizes the dispersion. In this process, the dispersed material seems to be negatively charged, and the deposited solid apparently does not show any signal of charge transferred to it. However, the origin of the charges in their samples are still unknown. Therefore, we have carried out MM (Molecular Mechanics) simulations along with QQ (Quantum Mechanics) calculations aiming to contribute to a deeper understanding of the processes related in reference [2]. We are particularly interested in addressing the charge transfers between the liquid and the solid. Initially, we have performed Molecular Dynamics (MD) calculations using universal force field (UFF) for the potential of the solids and GAFF for the ACN liquid. Then, by performing ab-initio DFT calculations both in the TMO and in the TMD with ACN interacting on the surface, we have investigated the charge transfer between the solid and the liquid.

The interaction of acetonitrile with molybdenum-based layered materials: a computational investigation

ACS Spring Meeting 2021

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