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Karna Wijaya
Department of Chemistry, Faculty of Mathematics and Natural Sciences, Austrian-Indonesian Centre for Computer Chemistry, Universitas Gadjah Mada
Chemical Engineering, Chemistry & Bioengineering Chemistry

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EFFECT OF SCANDIUM ON HIDROGEN DISSOCIATION ENERGY AT MAGNESIUM SURFACE: AB INITIO DFT STUDY I Wayan Sutapa; Ria Armunanto; Karna Wijaya
Indonesian Journal of Chemistry Vol 10, No 2 (2010)
Publisher : Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (304.266 KB) | DOI: 10.22146/ijc.21458

Abstract

The dissociative chemisorption of hydrogen on both pure and Sc-incorporated Mg(0001) surfaces have been studied by ab initio density functional theory (DFT) calculation. The calculated dissociation energy of hydrogen molecule on a pure Mg(0001) surface (1.200 eV) is in good agreement with comparable theoretical studies. For the Sc-incorporated Mg(0001) surface, the activated barrier decreases to 0.780 eV due to the strong interaction between the molecular orbital of hydrogen and the d metal state of Sc. This could explain the experimentally observed improvement in absorption kinetics of hydrogen when transition metals have been introduced into the magnesium materials.
Co-Authors I Wayan Sutapa Ria Armunanto