In silico rational design of ionic liquids for the exfoliation and dispersion of boron nitride nanosheets

Literature Information

Publication Date 2015-11-19
DOI 10.1039/C5CP05376E
Impact Factor 3.676
Authors

Gregorio García, Mert Atilhan, Santiago Aparicio


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Abstract

A requirement for exploiting most of the unique properties of boron-nitride (BN) nanosheets is their isolation from the bulk material. A rational design of task-specific ionic liquids (ILs) through DFT simulations is reported in this work. The applied computational protocol allowed the screening of large IL families, which was carried out bearing in mind the achievement of strong π–π stacking between the anions and BN nanosheets as well as a negative charge transfer from the anion to the surface. The selected ionic liquids yielded strong interaction energies with BN nanosheets and high charge transfer values, while the main features of the ionic liquid are not affected in the presence of nanosheets. DFT simulations provided a detailed picture of the interaction mechanism and useful structure–property relationships in the search of a new ionic liquid for BN exfoliation.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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