Interaction of ionic liquids with the surface of silica gel using nanocluster approach: a combined density functional theory and experimental study

Vafaeezadeh, Majid; Fattahi, Alireza

doi:10.1002/poc.3243

Cited by 14 publications

(8 citation statements)

References 19 publications

(31 reference statements)

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“…In previous studies, ion adsorption of ILs on the silica surface was suggested to occur via H-bonding. ,,− It has been reported that the N–H protons in the cation of PILs also form extensive and directional H bonds with anions forming H-bonded cation–anion aggregates in neat PILs. ,− As the surface silanol (SiOH) groups of the silica nanoparticles can serve as both H-bond donors and acceptors, they have a potential to interact with both cations and anions of the PILs. To understand the interaction of the PILs with the surface of the silica particles, NMR and IR spectra were measured for highly concentrated composites with a V silica of 0.6, where the majority of the ions were assumed to be capable of bonding with the surface silanol groups.…”

Section: Resultsmentioning

confidence: 99%

Rheological and Ionic Transport Properties of Nanocomposite Electrolytes Based on Protic Ionic Liquids and Silica Nanoparticles

et al. 2019

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In this study, the effect of hydrophilic silica nanoparticle (AEROSIL 200) addition on the rheological and transport properties of several protic ionic liquids (PILs) consisting of protonated 1,8-diazabicyclo[5.4.0]undec-7-ene cation (DBU) was studied. Interactions between the surface silanol groups of the silica nanoparticles and the ions of these PILs affected the nature of particle aggregation and the hydrogen bonding environment, which was reflected in the nonlinear rheological behaviors and transport properties of their colloidal suspensions. In contrast to shear-thinning gels formed by colloidal suspensions of the silica nanoparticles in), a shear-thickening stable suspension was formed in the [DBU][MSA] ([MSA] = [CH 3 SO 3 ]) system. A relatively strong interaction between the silanol groups and the ions of [DBU][MSA] and the ability of this PIL to form a thicker solvation layer through hydrogen bonding were assumed to be responsible for this unique behavior. Moreover, the [DBU][MSA]−silica system showed a large enhancement in the conductivity at a certain silica concentration. This enhancement was not observed in the other PIL−silica composites that exhibited shear-thinning behavior. Even though diffusion of ions was found to be restricted in the presence of silica, a preferentially stronger interaction between [MSA] anions and the silica surface resulted in an increase in the number of charge carriers.

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Section: Resultsmentioning

confidence: 99%

Rheological and Ionic Transport Properties of Nanocomposite Electrolytes Based on Protic Ionic Liquids and Silica Nanoparticles

et al. 2019

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“…The important part of theoretical simulation of the functionalized silica gel with organic groups is modeling the surface of the support. Various clusters comprises silicon-oxygen sequence have been reported to model the surface of silica gel [14][15][16][17][18][19][20][21]. From them, 8-edge-atom (cubic) nanocluster is reported as the most stable geometry for modeling the surface of silica ( Fig.…”

Section: Resultsmentioning

confidence: 98%

Investigations for gas-phase deprotonation of the silica–propyl–SO3H catalyst using cage-like nanocluster modeling technique

Vafaeezadeh

Hashemi

2015

J IRAN CHEM SOC

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“…To understand the acidity change observed for SiO 2 ‐IL‐SO 3 H, DFT calculation was conducted to analyze the interaction between the ionic liquid and the surface of SiO 2 . Mimicking the surface in the form of cage‐like clusters is a relatively reasonable estimation about the properties of SiO 2 , which has been widely applied in many fields . In this work, we selected 3 × (SiO 2 ) 4 as the calculation model, as depicted in Fig.…”

Section: Resultsmentioning

confidence: 99%

“…Mimicking the surface in the form of cage-like clusters is a relatively reasonable estimation about the properties of SiO 2 , which has been widely applied in many fields. [31][32][33][34] In this work, we selected 3 × (SiO 2 ) 4 as the calculation model, as depicted in Fig. S2 Fig.…”

Section: Computation Of Acidity Of Immobilized Ionic Liquidmentioning

confidence: 99%

Silica‐immobilized acid ionic liquid: An efficient catalyst for pentanal self‐condensation

Wang

Yang

et al. 2020

J of Chemical Tech & Biotech

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BACKGROUND: Pentanal self-condensation to 2-propyl-2-heptenal is an important process of carbon chain extension for the industrial manufacture of 2-propylheptanol, which is an important plasticizer alcohol. The existing industrial processes all use liquid alkali catalysts, so they suffer from problems such as difficult recovery and high costs for treatment of alkalicontaining wastewater. In the present work, three immobilized acid ionic liquids were prepared separately with SiO 2 , MCM-41, and SBA-15 as support for pentanal self-condensation. RESULTS: The structures of the as-prepared immobilized acid ionic liquids were confirmed with the help of FT-IR, TG, SEM-EDS, and N 2 adsorption-desorption techniques. The characterization and activity evaluation results indicate that there are positive correlations among the number of hydroxyl groups on the support surface, ionic liquid loading, and the catalytic activity. Among the three immobilized acid ionic liquids, silica-immobilized acid ionic liquids (SiO 2-IL-SO 3 H) showed an extraordinary catalytic performance for pentanal self-condensation because of its higher ionic liquid loading. The yield and selectivity of 2-propyl-2-heptenal could respectively reach 73.9% and 91.5% under suitable reaction conditions and a high turnover number (TON) of 179.1 was obtained. CONCLUSION: Pyridine adsorption infrared spectroscopy and density functional theory (DFT) simulation were employed to investigate the structure and acidity of SiO 2-IL-SO 3 H. The optimized structures were obtained, and the calculation results indicate that the acidity of SiO 2-IL-SO 3 H is higher than the corresponding homogeneous ionic liquid system, which may be the main reason for its excellent catalytic performance and catalytic efficiency.

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Interaction of ionic liquids with the surface of silica gel using nanocluster approach: a combined density functional theory and experimental study

Cited by 14 publications

References 19 publications

Rheological and Ionic Transport Properties of Nanocomposite Electrolytes Based on Protic Ionic Liquids and Silica Nanoparticles

Rheological and Ionic Transport Properties of Nanocomposite Electrolytes Based on Protic Ionic Liquids and Silica Nanoparticles

Investigations for gas-phase deprotonation of the silica–propyl–SO3H catalyst using cage-like nanocluster modeling technique

Silica‐immobilized acid ionic liquid: An efficient catalyst for pentanal self‐condensation

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