The role of Ti as a catalyst for the dissociation of hydrogen on a Mg(0001) surface
Du, A.J., Smith, Sean C., Yao, X.D., and Lu, G.Q. (2005) The role of Ti as a catalyst for the dissociation of hydrogen on a Mg(0001) surface. Journal of Physical Chemistry Part B, 109 (38). pp. 18037-18041.
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View at Publisher Website: http://dx.doi.org/10.1021/jp052804c
In this paper, the dissociative chemisorption of hydrogen on both pure and Ti-incorporated Mg(0001) surfaces are studied by ab initio density functional theory (DFT) calculations. The calculated dissociation barrier of hydrogen molecule on a pure Mg(0001) surface (1.05 eV) is in good agreement with comparable theoretical studies. For the Ti-incorporated Mg(0001) surface, the activated barrier decreases to 0.103 eV due to the strong interaction between the molecular orbital of hydrogen and the d metal state of Ti. This could explain the experimentally observed improvement in absorption kinetics of hydrogen when transition metals have been introduced into the magnesium materials.
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