EFFECTOF SCANDIUMON HIDROGENDISSOCIATIONENERGYAT MAGNESIUM SURFACE: AS INITIO DFT STUDY
| Main Author: | Perpustakaan UGM, i-lib |
|---|---|
| Format: | Article NonPeerReviewed |
| Terbitan: |
[Yogyakarta] : Universitas Gadjah Mada
, 2010
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| Subjects: | |
| Online Access: |
https://repository.ugm.ac.id/28078/ http://i-lib.ugm.ac.id/jurnal/download.php?dataId=11141 |
Daftar Isi:
- ABSTRACT The dissociative chemisorption of hydrogen on both pure and Sc-incorporated Mg(0001) surfaces have been studied by ab initio density functional theory (OFT) calcqlation. 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,OFT, Magnesium