Adsorption of choline benzoate ionic liquid on graphene, silicene, germanene and boron-nitride nanosheets: a DFT perspective

Literature Information

Publication Date 2015-05-26
DOI 10.1039/C5CP02432C
Impact Factor 3.676
Authors

Gregorio García, Mert Atilhan, Santiago Aparicio


View Original

Abstract

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.

Related Literature

Poly(cyclosiloxane–carborane)s for harsh environments

2022-01-13 Paper

DOI: 10.1039/D1PY01323H

Next generation strategy for tuning the thermoresponsive properties of micellar and hydrogel drug delivery vehicles using ionic liquids

Talia A. Shmool, Anna P. Constantinou, Andreas Jirkas, Chen Zhao, Theoni K. Georgiou, Jason P. Hallett

2022-03-25 Paper

DOI: 10.1039/D2PY00053A

Thioanhydride/isothiocyanate/epoxide ring-opening terpolymerisation: sequence selective enchainment of monomer mixtures and switchable catalysis

Dorothee Silbernagl, Heinz Sturm, Alex J. Plajer

2022-06-20 Communication

DOI: 10.1039/D2PY00629D

Photoluminescent polymer cubosomes prepared by RAFT-mediated polymerization-induced self-assembly

Jing Wan, Jiali Zhai, Nicholas Kai Shiang Teo, Andy Huynh

2022-07-04 Paper

DOI: 10.1039/D2PY00701K

3-Ketoquinolones as new photoinitiators for free radical photopolymerization under LED

Marika Morone, Stephen Postle, Vincenzo Razzano, Charles Deguines, X. Allonas

2022-04-11 Paper

DOI: 10.1039/D2PY00058J

Commercially available palladium salts as practical and green single-component catalysts in the coordination polymerization of 1-chloro-2-phenylacetylenes in air

Jupeng Chen, Xiaolin Wu, Shaowen Zhang, Xiangqian Yan, Xiaolu Wu, Qingbin Cao, Huan Xu, Xiaofang Li

2022-06-27 Communication

DOI: 10.1039/D2PY00490A

Front cover

2022-07-19 Cover

DOI: 10.1039/D2PY90092K

Synthesis and optoelectronic properties of air-stable π-conjugated polymers containing both thiophene-2,5-diyl and fused titanacycle units

Alvin Tanudjaja, Makoto Higuchi, Tomohiro Imai, Yoshimasa Matsumura, Ryoyu Hifumi, Shinsuke Inagi, Ikuyoshi Tomita

2022-06-27 Paper

DOI: 10.1039/D2PY00452F

The structure–self-assembly relationship in PDMAEMA/polyester miktoarm stars

Anna Mielańczyk, Maria Kupczak, Olesya Klymenko, Sebastian Arabasz, Krystian Madej, Dorota Neugebauer

2022-07-27 Paper

DOI: 10.1039/D2PY00644H

Poly(sulfur ylides): a new class of zwitterionic polymers with distinct thermal and solution behaviour

Georgia Poulladofonou, Kevin Neumann

2022-07-06 Paper

DOI: 10.1039/D2PY00851C

You might also like

155412-88-71-(3-Aminophenyl)-3-...
Compound Q&A

How should waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 19132-12-8) be handled?

Waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 191...

19132-12-81-(D-Ribofuranosyl)-...
Compound Q&A

What regulatory guidelines apply to 2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 2007919-81-3)?

2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 20079...

2007919-81-32-Methyl-2-propanyl ...
Compound Q&A

What is N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0)?

N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0) is a chemical compound with...

245056-66-0N-(4-Chloro-2-pyridi...
Compound Q&A

What is 5-Chloro-2-hydroxybenzoic acid (CAS: 321-14-2)?

5-Chloro-2-hydroxybenzoic acid, also known as 5-chlorosalicylic acid, is an arom...

321-14-25-Chloro-2-hydroxybe...
Compound Q&A

What precautions should be taken when handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6)?

When handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6), it is important to u...

1717-00-61,1-Dichloro-1-fluor...
Compound Q&A

What are the physical and chemical properties of Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid (CAS: 281655-32-1)?

Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid is a white crystalline solid ...

281655-32-1Fmoc-(2S,3R)-3-pheny...
Compound Q&A

What are the main uses of 4-Amino-5-bromo-2-pyridinecarboxylic acid (CAS: 1363381-01-4)?

4-Amino-5-bromo-2-pyridinecarboxylic acid is primarily used as a precursor in th...

1363381-01-44-Amino-5-bromo-2-py...
1007881-98-2(S)-tert-butyl 2-((2...
Compound Q&A

What precautions should be taken when handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one (CAS: 688363-73-7)?

When handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one, use prop...

688363-73-78-bromo-2,2-dimethyl...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.