2026-04-22T22:57:11Zhttps://riubu.ubu.es/oai/requestoai:riubu.ubu.es:10259/43322024-06-12T11:44:59Zcom_10259_4323com_10259_5086com_10259_2604col_10259_4330
García Moreno, Gregorio J.
210
600
0000-0003-3200-3153
Atilhan, Mert
51023856-6e72-4667-b27a-fe52e5115d61
600
Aparicio Martínez, Santiago
30
500
0000-0001-9996-2426
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.
Ministerio de Economı´a y
Competitividad (Spain, project CTQ2013-40476-R) and Junta de
Castilla y León (Spain, project BU324U14).
application/pdf
eng
Royal Society of Chemistry
Physical Chemistry Chemical Physics. 2015, V. 17, n. 25, p. 16315-16326
http://dx.doi.org/10.1039/C5CP02432C
Chemistry, Physical and theoretical
Química física
Adsorption of choline benzoate ionic liquid on graphene, silicene, germanene and boron-nitride nanosheets: a DFT perspective
info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
info:eu-repo/semantics/openAccess
THUMBNAIL
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García-PCCP_2015-Adsorption.pdf
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https://riubu.ubu.es/bitstream/10259/4332/1/Garc%c3%ada-PCCP_2015-Adsorption.pdf
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LICENSE
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TEXT
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10259/4332
oai:riubu.ubu.es:10259/4332
2024-06-12 13:44:59.989
Repositorio Institucional de la Universidad de Burgos
bubrep@ubu.es
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