Adsorption of water on a carbon-gold surface

POSTER

Abstract

Density functional theory and molecular dynamics were used at 300 K to study first the interaction of a gold atom (Au) with a graphene layer with a vacancy. The Au Atom is adsorbed on the vacancy then we studied the adsorption of H$_{2}$O on the Au anchored on the vacancy of graphene. We found that the water molecule is adsorbed on such configuration and it is not even dissociated at high temperatures like 1000 K.

*We acknowledge partial finantial support by DGAPA-UNAM through grant. No. IN111807 and the technical assistance Kanbalam supercomputer center, UNAM.

Authors

  • Fernando Maga\~na

    • Instituto de F\'isica, Universidad Nacional Aut\'onoma de M\'exico
  • Gerardo J. Vazquez

    • Instituto de F\'isica, Universidad Nacional Aut\'onoma de M\'exico