Graphite as A Hydrogen Storage in Fuel Cell System: Computational Material Study for Renewable Energy

  • Rahmat Gunawan Jurusan Kimia, Universitas Mulawarman, Samarinda, Kalimantan Timur
  • Cynthia Linaya Radiman Program Studi Kimia, Institut Teknologi Bandung, Bandung
  • Muhamad Abdulkadir Martoprawiro Program Studi Kimia, Institut Teknologi Bandung, Bandung
  • Hermawan K. Dipojono Program Studi Teknik Fisika, Institut Teknologi Bandung, Bandung

Abstract

The Hydrogen storage based-graphite materials have been investigated theoretically via Density Functional Theory (DFT) approach. The native graphite was compared to the modified graphite, namely the intercalation graphite (GICs, graphite intercalated compounds). Here the GICs was intercalated by alkali metals (Li, Na and K). The electronic structures, energetics and atomic orbital contributions of hydrogen-graphite system, GICs, and hydrogen-GICs were studied by calculation approach of gradient corrected PBE (Perdew-Burke-Ernzerhof) for recovery of exchange-correlation energy. The calculation was supported by using basis set of the plane waves whereas the computation of electron-core by using Ultrasoft Vanderbilt pseudopotential. The computational calculation provides four main studies i.e. molecular geometry relaxation, determination of electronic bands structure of energy, energy state density (DOS) and atomic orbital contribution by charge density differences.


Keywords: Density Functional Theory, hydrogen gas, graphite intercalated material

Published
2017-02-01
How to Cite
GUNAWAN, Rahmat et al. Graphite as A Hydrogen Storage in Fuel Cell System: Computational Material Study for Renewable Energy. Jurnal ILMU DASAR, [S.l.], v. 17, n. 2, p. 103-110, feb. 2017. ISSN 2442-5613. Available at: <https://jurnal.unej.ac.id/index.php/JID/article/view/3499>. Date accessed: 20 aug. 2017. doi: https://doi.org/10.19184/jid.v17i2.3499.
Section
General