Project information
Towards the graphene selective receptors: the role of electric field in non-covalent interactions
(GrapheneReceptor)
- Project Identification
- 4SGA8546
- Project Period
- 11/2014 - 12/2016
- Investor / Pogramme / Project type
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South-Moravian Region
- SoMoPro
- Incoming grants
- MU Faculty or unit
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Central European Institute of Technology
- Cina Foroutannejad, Ph.D.
Development of efficient techniques for water treatment is a vital necessity in the third millennium. Population growth, limited resources of fresh water and climate changes may cause extensive drought in many countries around the world in this century. On the other hand, current desalination/treatment technologies are inefficient and relatively expensive. In the present proposal we suggest application of graphene in the presence of external tunable electric fields for desalination process. A very recent experimental study which was published online on August 2013 demonstrates that carbon nanotubes are incredibly efficient for absorption of ions and molecules (see reference 22). However, based on the published study there are obstacles unsolved in application of carbon nanotubes namely, recycling the nanotubes. We believe that our approach has several advantageous over the very recent report. Our early studies show that by a tunable electric field one can control absorption/desorption process on extended π-systems, and even, selectively separate a particular ion. Accordingly, in the present proposal we suggest a comprehensive study on the conditions necessary for increasing the efficiency of water treatment process by carbon-based receptors, i.e. graphene. This work can illuminate details of water treatment process based on state-of-the-art computations.
Publications
Total number of publications: 9
2016
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Modulating Electron Sharing in Ion-pi-Receptors via Substitution and External Electric Field: A Route toward Bond Strengthening
Journal of Chemical Theory and Computation, year: 2016, volume: 12, edition: 8, DOI
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Solvent Effects on Ion-Receptor Interactions in the Presence of an External Electric Field
Physical Chemistry Chemical Physics, year: 2016, volume: 18, edition: 44, DOI
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Studium sorpce iontů na π-systém v solventu za působení elektrického pole metodami kvantové chemie
Year: 2016, type: Conference abstract
2015
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Asymmetric Bifurcated Halogen Bonds
Physical Chemistry Chemical Physics, year: 2015, volume: 17, edition: 9, DOI
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Comment on "Some Unexpected Behavior of the Adsorption of Alkali Metal Ions onto Graphene Surface under the Effect of External Electric Field"
Journal of Physical Chemistry C, year: 2015, volume: 119, edition: 10, DOI
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Multi-Center Covalency: Revisiting the Nature of Anion-pi Interactions
Physical Chemistry Chemical Physics, year: 2015, volume: 17, edition: 45, DOI
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On the Non-Classical Contribution in Lone-Pair-pi Interaction: IQA perspective
Physical Chemistry Chemical Physics, year: 2015, volume: 17, edition: 39, DOI
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Understanding the electronic factors responsible for ligand spin-orbit NMR shielding in transition-metal complexes
Journal of Chemical Theory and Computation, year: 2015, volume: 11, edition: 4, DOI
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Unwilling U-U bonding in U2@C80: cage-driven metal-metal bonds in di-uranium fullerenes
Physical Chemistry Chemical Physics, year: 2015, volume: 17, edition: 37, DOI