EFFECT OF SCANDIUM ON HIDROGEN DISSOCIATION ENERGY AT MAGNESIUM SURFACE: AB INITIO DFT STUDY

https://doi.org/10.22146/ijc.21458

I Wayan Sutapa(1*), Ria Armunanto(2), Karna Wijaya(3)

(1) Department of Chemistry, Faculty of Mathematics and Natural Sciences, Unpatti
(2) Department of Chemistry, Faculty of Mathematics and Natural Sciences, Austrian-Indonesian Centre for Computer Chemistry, Universitas Gadjah Mada
(3) Department of Chemistry, Faculty of Mathematics and Natural Sciences, Austrian-Indonesian Centre for Computer Chemistry, Universitas Gadjah Mada
(*) Corresponding Author

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.


Keywords


Dissociation; Adsorption; Chemisorptions; DFT; Magnesium

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DOI: https://doi.org/10.22146/ijc.21458

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