Abstracts Book - IMRC 2018

• SA1-O003
ON THE MECHANISM OF HYDROPHILICITY OF GRAPHENE DOPED
WITH NITROGEN
Francisco Javier Martinez Farias 1 , Erick Ortiz Dimas 1 , Luis Rodríguez Morales 1 , Jesus Pelayo 1 ,
Alejandro Morales Peñaloza 1 , Pablo López Pérez 1 , Luis Alberto Hernández Hernández 1 , Arturo
Hernández Hernández 1 , Eduardo Rangel Cortes 2 , Emmanuel Vallejo 1 , Alfredo Pescador Rojas 1
1 Universidad Autónoma del Estado de Hidalgo, Energetic Systems and Advanced Materials,
Mexico. 2 Universidad Autónoma del Estado de México, Energetic Systems and Advanced
Materials, Mexico.
Understanding the interaction between water and graphene is critically
important for both fundamental material characterization and practical device
fabrication because the water-graphene interface is essential to many
applications. It is known that nitrogen doping is an effective way to adjust
graphene properties. In this work we studied by applying the non-local Van der
Waals (VdW) and Density Functional Theory the hydrophilicity on three different
nitrogen doped graphene systems: pyridinic, pyrrolic and graphitic defects. The
calculated adsorption energies for all defects are in the range of −0.15 to −0.7
eV per water molecule. Finally, charge population and electron density analysis
confirm the binding nature of the system under consideration. Besides, we
studied the contact angle with polar and dispersive components for the surface
energy to be determined using Young’s equation along with different systems
Acknowledgment:
Francisco Martínez-Farías. was partialy supported by grant UAEH–PTC–764,
DSA/511–6/17–8021
Keywords: Hydrophilicity, Doped Graphene, Young Angle
Presenting authors email: francisco_martinez@uaeh.edu.mx