Defluorination of Fluorographene Oxide via Solvent Interactions

Kiran Kumar Tadi, Santosh Kumar Bikkarolla, Kapil Bhorkar, Shubhadeep Pal, Narayan Kunchur, N. Indulekha, Sruthi Radhakrishnan, Ravi K. Biroju, Tharangattu N. Narayanan

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

In order to understand the interactions between fluorographene (FG) and various solvents, interactions of tetrahydrofuran (THF), toluene, isopropyl alcohol (IPA), carbon tetrachloride (CCl4), and acetic acid with FG were studied using density functional theory (DFT). The energy gaps of the complexes were determined from the energy difference between highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO). among the various solvents, the least energy gap is found in the case of THF. This shows that THF has a strong interaction with FG making the energy differences between HOMO and LUMO smaller. Further, interactions of THF with graphene are also studied. It is interesting to notice that the energy gap of THF–graphene is higher than THF–FG. From the electrostatic potential surface maps of FG–THF it is assumed that 1s orbital of two hydrogen neighboring to oxygen of THF has strong electrostatic interaction with 2p orbital of 'F' atom of FG. In order to investigate the changes in chemical structure of HFGO upon the treatment with THF, the samples were characterized using Fourier transform infrared (FTIR) and Raman spectroscopy.

Original languageEnglish
Article number1600346
Pages (from-to)1-7
Number of pages7
JournalParticle and Particle Systems Characterization
Volume34
Issue number5
Early online date7 Mar 2017
DOIs
Publication statusPublished - 23 May 2017

Bibliographical note

Funding Information:
The authors thanks TIFR-Centre for Interdisciplinary Sciences (TCIS), Tata Institute of Fundamental Research, Hyderabad for financial support. T.N.N. acknowledges DST for financial support in the form of DST-Fast Track scheme (SB/FTP/PS-084/2013). The authors also thank P. M. Ajayan, Rice University for allowing using the TEM facility at Rice University.

Copyright:
Copyright 2017 Elsevier B.V., All rights reserved.

Keywords

  • defluorination
  • density functional theory
  • fluorographene oxide
  • solvent interactions

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