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Interactions Between the Aryldiazonium Cations and Graphene Oxide – a DFT Study

preprint
submitted on 07.02.2019 and posted on 07.02.2019 by Avni Berisha
Understanding the grafting behavior of the aryldiazonium cations is of fundamental and also of practical importance for the vast number of applications that involve the use of modified Graphene oxide (from simple adsorption process to electronic and photovoltaic applications). In this work, the mechanism of the adsorption and grafting diazonium cations on the graphene oxide surface was investigated by the use of Density Functional Theory. Two types of aryldiazonium cations one bearing only phenyl ring and the other nitrophenyl were selected as adsorbates/grafted moiety. By evaluating the adsorption energies at 7 different positions onto the graphene oxide both in the gaseous and solvent phase (using COSMO approach) the most probable adsorption sites were found. Moreover, the most stable adsorption sites were used to calculate and plot NCI (Non-Covalent Interactions). The obtained results are important as they not only give molecular insights regarding the nature of the interaction and its dependence on the adsorption site of graphene oxide surface but also on the activation energy for such a grafting reaction to take place - providing a mechanistic aspect to understand these grafting reactions.

History

Email Address of Submitting Author

avni.berisha@uni-pr.edu

Institution

University Of Prishtina "Hasan Prishtina"

Country

Kosovo

ORCID For Submitting Author

0000-0002-3876-1345

Declaration of Conflict of Interest

The author declare that there is no conflict of interest regarding the publication of this article

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