COMPUTATION STUDY OF SEMINBUCKMINSTERFULLERENE AS A HYDROGEN STORAGE USING THE DENSITY FUNCTIONAL THEORY CALCULATION METHOD.

  • Digva Willyan Mulawarman university
  • Rahmat Gunawan Jurusan Kimia FMIPA Universitas Mulawarman
  • Veliyana Londong Allo Jurusan Kimia FMIPA Universitas Mulawarman

Abstract

Hydrogen is an alternative energy source for fossil fuels. One of molecules that have an ability to store hydrogen is Semibuckminsterfullerene. This study was conducted to find out the optimum distance in adding hydrogen and the phenomenon of energy produced when adding hydrogen from 10 molecules to 100 molecules. Semibuckminsterfullerene was calculated using Density Functional Theory method, B3LYP with a basis set of 6-31G*. The optimum distance of Semibuckminsterfullerene with hydrogen was 3 ? Furthermore, the results of adding hydrogen from 10 to 100 molecules showed a decrease in energy due to the bowl-shaped structure of Semibuckminsterfullerene

Keyword
Computation, Semibuckminsterfullerene, Hydrogen Storage, DFT, Energy & Distance

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References

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Published
2020-05-29
How to Cite
WILLYAN, Digva; GUNAWAN, Rahmat; ALLO, Veliyana Londong. COMPUTATION STUDY OF SEMINBUCKMINSTERFULLERENE AS A HYDROGEN STORAGE USING THE DENSITY FUNCTIONAL THEORY CALCULATION METHOD.. JURNAL KIMIA MULAWARMAN, [S.l.], v. 17, n. 2, p. 80-86, may 2020. ISSN 2476-9258. Available at: <http://jurnal.kimia.fmipa.unmul.ac.id/index.php/JKM/article/view/716>. Date accessed: 19 apr. 2024.
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Vol 17 No 2 (2020)
Section
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