EFFECT OF SCANDIUM ON HIDROGEN DISSOCIATION ENERGY AT MAGNESIUM SURFACE: AB INITIO DFT STUDY
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...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Universitas Gadjah Mada
2010-07-01
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| Series: | Indonesian Journal of Chemistry |
| Online Access: | https://jurnal.ugm.ac.id/ijc/article/view/21458 |
| Summary: | 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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| ISSN: | 1411-9420 2460-1578 |