Open AccessEffect of alkyl chain length on interfacial structure of imidazolium-based tetrafluoroborate ionic liquids on Au(100) electrodes
Author(s) -
YuBin Dong
Publication year - 2020
Publication title -
materials research express
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.383
H-Index - 35
ISSN - 2053-1591
DOI - 10.1088/2053-1591/aba505
Subject(s) - ionic liquid , tetrafluoroborate , alkyl , steric effects , electrode , imidazole , ion , ring (chemistry) , ionic bonding , chemistry , molecular dynamics , crystallography , materials science , computational chemistry , stereochemistry , organic chemistry , catalysis
The molecular dynamics simulations are employed to investigate the electric double layer structure of three different ionic liquids on single crystalline Au(100) electrodes. We used the same anion BF 4 - , and three different cations, 1-C n (n = 2,4,6)-3-methylimidazolium, respectively. We earn to find out how the alkyl chain length of the cation affects their interfacial structure. All ionic liquids have a significant layered structure within the distance 16 Å from the electrode surface, and the results are similar to those of the other research groups. The imidazole ring of cations tends to be distributed parallel to the surface of the neutral electrode due, as the chain length increases, this trend becomes more apparent, due to the increasing of steric hindrance of cations. The same trend has been found in the system of charged Au electrodes.