Boron Nitride Nanotube-Salt-Water Hybrid: Toward Zero-Dimensional Liquid Water and Highly Trapped Immobile Single Anions Inside One-Dimensional Nanostructures

BS Chava and YB Wang and S Das, JOURNAL OF PHYSICAL CHEMISTRY C, 125, 14006-14013 (2021).

DOI: 10.1021/acs.jpcc.1c01683

Nanotube-molecule-based hybrid structures, where different chemical species are integrated with the nanotubes either exohedrally (i.e., attached on the outer surface of the nanotubes) or endohedrally (i.e., encapsulated within the nanotubes), have enabled developing novel materials with unprecedented application potential. In this paper, we describe our simulation-driven discovery of an endohedral and noncovalent nanotube-salt-water boron nitride nanotube (BNNT)-LiTFSI- water hybrid structure, which forms when a 1 nm diameter BNNT, placed in a large-concentration LiTFSI electrolyte solution, gets filled with periodically repeating and axially separated nonoverlapping blocks of the TFSI anion and Li-ion-solvating water. In this hybrid structure, the TFSI anions are in highly trapped immobile state, while the water blocks are in a zero-dimensional configuration and a liquid (noncrystalline) state. Furthermore, subjecting the hybrid to elevated temperature or salt-free surrounding has little effect on the structure and properties of this hybrid. This, along with separate free energy simulations, confirms the most remarkable stability of this nanotube-salt-water hybrid system.

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