New Search

Export article
Open Access

DFT Investigation of the Hydrogen Adsorption on Graphene and Graphene Sheet Doped with Osmium and Tungsten

Balqees Suliman Alshareef
Open Journal of Physical Chemistry , Volume 10, pp 197-204; doi:10.4236/ojpc.2020.104012

Abstract: Significant interest has been focused on graphene materials for their unique properties as Hydrogen storage materials. The development of their abilities by modifying their configuration with doped or decorated transition metals was also of great interest. In this work, using the DFT/B3LYP/6-31G/LanL2DZ level of theory, graphene sheet (GS) as one of the materials of interest was doped with two transition metals, Osmium (Os) and Tungsten (W). Two active sites on the GS were tested (C4 and C16) resulted into adsorbed systems, [email protected] and [email protected] C16 position showed the largest adsorption energy compared to that at C4. Therefore, C4 was replaced by the two metals and two adsorbed systems were formed: [email protected] and [email protected] The binding energy of [email protected] was found to be greater than that of [email protected]
Keywords: Adsorption / Density functional theory / osmium / Tungsten / graphene sheet / the Lowest Unoccupied Molecular Orbital / Doping Metal / The Highest Occupied Molecular Orbital

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

Share this article

Click here to see the statistics on "Open Journal of Physical Chemistry" .
Back to Top Top