Abstract: Calculation of
density functional theory (DFT) is carried out to investigate the adsorption of
six molecules of H2 molecules on a graphite planar layer with a
doping of alkali metal (Li, Na, and K). We reported that the DFT-GGA method,
the presence of alkali metals on graphite, and H2-(GICs), have
changed the interaction and the electronic system. We also reported that the
ratio increased electron transfer from K to Na and Li. The calculation of the
charge density shows that the increase in energy due to the transfer of electrical
charge from GICs to six molecules of H2. This changes the electronic
properties of graphite that are important in applications such as hydrogen
storage.
Keywords: Molecule Hydrogen,
Graphite Intercalated Compounds, Density Functional Theory
Penulis: Rahmat Gunawan,
Melanie David, Hideaki Kasai, Muhammad A. Martoprawiro, Cynthia L. Radiman dan
Herman K. Dipojono
Kode Jurnal: jpkimiadd100064
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