Physisorption, Diffusion, Adsorption/Desorption of Molecular Hydrogen on Graphene

POSTER

Abstract

The interaction of a H2 molecule with a graphene surface is studied using AIREBO bond -order potential. Adsorption potential, desorption potential, and diffusion barriers of H2 on graphene are obtained and compared with the corresponding results from the first-principles. The massively parallel molecular dynamics codes (lammps) and nudged elastic band (NEB) method are employed to do these calculations.

Authors

  • Majid Karimi

    • Indiana University of PA

  • Justin Petucci

    • Indiana Univesity of PA

  • Gianfranco Vidali

    • Syracuse University