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Computational Study on Adsorption Characteristics of Phenol and Guaiacol Over Single and Multiple Nitrogen Doped Graphene
  • Kushagra Agrawal,
Kushagra Agrawal
Indian Institute of Technology Guwahati

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Indian Institute of Technology Guwahati
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The experimental synthesis of nitrogen doped graphene has opened the door for its application in many catalytically important processes and to name a few are deoxygenation and hydrotreatment of raw bio-oil and/or its model compounds. In this study, the authors reported the properties of nitrogen doped graphene which include the electron density distribution, charge distribution, electrostatic potential, etc. Subsequently, the adsorption characteristics such as the charge transfer, adsorption energy, dipole moment change, etc are presented for the bio-oil model compound (phenol and guaiacol) to realise the potential of nitrogen doped graphene in bio-oil upgrading. Density functional theory (DFT) method is employed for calculating all aforementioned properties. The present approach of obtaining surface adsorption characteristics on N-doped graphene has also been validated with appropriate comparison with the literature results for the case of CO2 adsorption over N-doped graphene; and found excellent agreement. It is found that doping with nitrogen significantly alters the electronic properties of graphene in a favourable manner; and the same is witnessed in terms of highly irregular spin density distribution and charge distribution. For a strong adsorption, either a high charge transfer between the catalyst and the model compound, and/or a strong delocalization of the charge on the surface is found to be beneficial. Both phenol and guaiacol adsorption have similar adsorption energy on non-defective and defective nitrogen doped graphene. Although increasing the nitrogen atoms in the sheet altered the electronic properties to a larger degree than single nitrogen doping; however, the adsorption strength does not appear to change.
13 Aug 2021Published in ChemistrySelect volume 6 issue 30 on pages 7682-7690. 10.1002/slct.202102060