Grafit sebagai Peyimpan Hidrogen dalam Sistem Fuel Cells: Studi Kimia Komputasi Material untuk Energi Terbarukan
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.
Penulis: Rahmat Gunawan,
Cynthia Linaya Radiman, Muhamad Abdulkadir Martoprawiro, Hermawan K. Dipojono
Kode Jurnal: jppendidikandd161808
