These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
2 files

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

submitted on 07.02.2019, 10:21 and posted on 07.02.2019, 17:25 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.


Email Address of Submitting Author


University Of Prishtina "Hasan Prishtina"



ORCID For Submitting Author


Declaration of Conflict of Interest

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