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

Universitas Lambung Mangkurat

Subject

Chemical Engineering, Chemistry & Bioengineering Chemistry

Description

Sains dan Terapan Kimia (Jurnal Ilmiah Berkala) published scientific articles in the Chemistry field which include, but not limited to, research in chemistry, theoretical chemistry, chemistry education, and applied chemistry. This journal also published review articles about the development of ...