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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