TY - JOUR
T1 - Pristine and vacancy defective boron nitride nanotubes absorb deep eutectic solvents
AU - Shakourian-Fard, Mehdi
AU - Reza Ghenaatian, Hamid
AU - Kamath, Ganesh
AU - Mjalli, Farouq S.
AU - Trant, John F.
N1 - Funding Information:
We gratefully acknowledge financial support from the Research Council of the Birjand University of Technology, and the University of Windsor. JFT wishes to recognize that this work was made possible by the facilities of the Shared Hierarchical Academic Research Computing Network (SHARCNET: www.sharcnet.ca) and Compute/Calculation Canada, now the Digital Research Alliance of Canada (https://alliancecan.ca/en).
Funding Information:
We gratefully acknowledge financial support from the Research Council of the Birjand University of Technology, and the University of Windsor. JFT wishes to recognize that this work was made possible by the facilities of the Shared Hierarchical Academic Research Computing Network (SHARCNET: www.sharcnet.ca) and Compute/Calculation Canada, now the Digital Research Alliance of Canada (https://alliancecan.ca/en).
Publisher Copyright:
© 2023 Elsevier B.V.
PY - 2023/11/1
Y1 - 2023/11/1
N2 - Density functional theory (DFT) calculations are employed to evaluate the intermolecular interactions between four deep eutectic solvents (DESs) and pristine and defective boron nitride nanotubes. DESs spontaneously adsorb onto the nanotubes through van der Waals (vdW) interactions and charge transfer occurs from the DESs to the nanotubes; affinity is far higher for nanotubes with a boron vacancy. Adsorption of DESs onto boron nitride is stronger than onto carbon nanotubes. DES incorporating benzoic acid show far stronger interactions with the surfaces due to possible π-π interactions, unavailable to the other DES.
AB - Density functional theory (DFT) calculations are employed to evaluate the intermolecular interactions between four deep eutectic solvents (DESs) and pristine and defective boron nitride nanotubes. DESs spontaneously adsorb onto the nanotubes through van der Waals (vdW) interactions and charge transfer occurs from the DESs to the nanotubes; affinity is far higher for nanotubes with a boron vacancy. Adsorption of DESs onto boron nitride is stronger than onto carbon nanotubes. DES incorporating benzoic acid show far stronger interactions with the surfaces due to possible π-π interactions, unavailable to the other DES.
KW - Boron nitride nanotube
KW - DFT
KW - Deep eutectic solvent (DES)
KW - Defective boron nitride nanotube
KW - Transition density matrix
UR - https://www.mendeley.com/catalogue/4869ed15-552e-3f2e-9b15-7f7620eff53f/
U2 - 10.1016/j.cplett.2023.140814
DO - 10.1016/j.cplett.2023.140814
M3 - Article
AN - SCOPUS:85170251832
SN - 0009-2614
VL - 830
JO - Chemical Physics Letters
JF - Chemical Physics Letters
M1 - 140814
ER -