STUDI AB INITIO GRAFIT BATUBARA SEBAGAI MATERI PENYIMPAN HIDROGEN

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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