Jurnal Ilmiah Berkala Sains dan Terapan Kimia
Vol 4, No 1 (2010)

ANALYSIS OF HYDROGEN ADSORPTION AND DIFFUSION ON Mg(0001) SURFACE: AN AB INITIO DFT STUDY

I Wayan Sutapa (Unknown)
Ria Armunanto (Unknown)
Karna Wijaya (Unknown)

Article Info

Publish Date
16 Oct 2016

Abstract

Ab initio density functional theory (DFT) calculations are performed to study the adsorption of H2 molecules on a Mg(0001) surface. First, the adsorption energy was investigated. In the calculation of the adsorption process of molecular hydrogen, observation showed a physical adsorption of molecular hydrogen rather than chemisorptions.The diffusion process of atomic hydrogen on Mg (0001) was also presented. Finally, we are comparing all of our calculation with results from previous experiments. Keyword: DFT, Adsorption, Diffusion, Mg(0001), H2 

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Journal Info
Jurnal Ilmiah Berkala Sains dan Terapan Kimia
Website

Abbrev

JSTK

Publisher

Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Lambung Mangkurat

Subject

Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry

Description

Jurnal Ilmiah Berkala Sains dan Terapan Kimia is a peer-reviewed and open-access scientific journal published by the Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Lambung Mangkurat. The journal publishes high-quality original research articles, review articles, ...