2024-03-28T10:51:15Zhttp://uvadoc.uva.es/oai/requestoai:uvadoc.uva.es:10324/426272021-06-24T07:32:45Zcom_10324_36327com_10324_954com_10324_894com_10324_1159com_10324_931col_10324_36329col_10324_1310
Gómez González, Víctor
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Otero Mato, J. Manuel
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500
Montes Campos, Hadrián
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500
García Andrade, Xabier
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500
García Fuente, Amador
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500
Vega Hierro, Andrés
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500
0000-0002-8148-5702
Carrete, Jesús
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500
Cabeza, Oscar
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500
Gallego, Luis J.
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Varela, Luis M.
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500
2020-09-28T17:34:39Z
2020-09-28T17:34:39Z
2020
Journal of Molecular Liquids Volume 303, 2020, 112647
0167-7322
http://uvadoc.uva.es/handle/10324/42627
10.1016/j.molliq.2020.112647
112647
Journal of Molecular Liquids
303
Producción Científica
In this work we perform molecular dynamics simulations of mixtures of a prototypical protic ionic liquid, 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM][BF4]), with lithium tetrafluoroborate (LiBF4), confined between two borophene walls of three different surface charges, −1, 0 and +1 e/nm2, where e is the elementary charge. The properties of the system are analyzed by means of ionic density profiles, angular orientations of [BMIM]+ cations close to the wall and vibrational densities of states for the salt cations close to the walls. The lateral structure of the first layer close to the surface is also studied on one hand, calculating Minkowski parameters and the Shannon entropy of the patterns of the 2D density maps of the anions placed there and, on the other hand, computing the 2D-Fourier transform of the positions of these anions. Our results are compared with those obtained previously for the same mixtures confined between two graphene walls. Although similarities exist between both cases, interesting differences are observed in the lateral structure that the ionic liquid adopts near borophene interfaces due to their strong anisotropy. In particular, we have observed that borophene induces more markedly ordered 2D patterns in the innermost layer of the ionic liquid electric double layer, specially when they are charged. It is this feature that makes borophene a potential candidate for battery electrode applications with possibilities beyond those of graphene.
Ministerio de Economía, Industria y Competitividad ((Projects MAT2017-89239-C2-1-P, MAT2017-89239-C2-2-P, CTQ2015-65816-R and PGC2018-093745-B-I00)
Xunta de Galicia (ED431D 2017/06, ED431E 2018/08 and GRC ED431C 2016/001)
Junta de Castilla y León (Ref. project VA124G18)
application/pdf
eng
Elsevier
info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-nd/4.0/
© 2020 Elsevier
Attribution-NonCommercial-NoDerivatives 4.0 Internacional
Molecular structure
22 Física
Borophene vs. graphene interfaces: Tuning the electric double layer in ionic liquids
info:eu-repo/semantics/article
info:eu-repo/semantics/draft
https://www.sciencedirect.com/science/article/pii/S0167732219363640
SI
ORIGINAL
liquid_borophene_Vega.pdf
liquid_borophene_Vega.pdf
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3074954
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liquid_borophene_Vega.pdf.jpg
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license.txt
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10324/42627
oai:uvadoc.uva.es:10324/42627
2021-06-24 09:32:45.542
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repositorio@uva.es
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