2026-04-29T09:59:40Zhttps://riubu.ubu.es/oai/requestoai:riubu.ubu.es:10259/43322024-06-12T11:44:59Zcom_10259_4323com_10259_5086com_10259_2604col_10259_4330
Repositorio Institucional de la Universidad de Burgos
author
García Moreno, Gregorio J.
author
Atilhan, Mert
author
Aparicio Martínez, Santiago
2017-02-09T09:44:02Z
2017-02-09T09:44:02Z
2015-07
http://hdl.handle.net/10259/4332
The adsorption of choline benzoate ([CH][BE]) ionic liquid (IL) on the surface of different hexagonal nanosheets has been studied using Density Functional Theory (DFT) methods. For this, the interaction mechanism, binding energies and electronic structure of [CH][BE] ionic liquid on four types of nanosheets, i.e., graphene, silicene, germanene and boron-nitride, were estimated and compared. The adsorption of [CH][BE] ionic liquid on different nanosheets is mainly featured by van der Waals forces, leading to strong benzoate ion–surface π-stacking. Likewise, there is also an important charge transfer from the anion to the sheet. The electronic structure analysis shows that Si- and Ge-based sheets lead to the largest changes in the HOMO and LUMO levels of choline benzoate. This paper provides new insights into the capability of DFT methods to provide useful information about the adsorption of ionic liquids on nanosheets and how ionic liquid features could be tuned through the adsorption on the suitable nanosheet.
eng
Adsorption of choline benzoate ionic liquid on graphene, silicene, germanene and boron-nitride nanosheets: a DFT perspective
info:eu-repo/semantics/article
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URL
https://riubu.ubu.es/bitstream/10259/4332/1/Garc%c3%ada-PCCP_2015-Adsorption.pdf
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García-PCCP_2015-Adsorption.pdf
URL
https://riubu.ubu.es/bitstream/10259/4332/3/Garc%c3%ada-PCCP_2015-25.pdf.txt
File
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García-PCCP_2015-25.pdf.txt