The role of Ti as a catalyst for the dissociation of hydrogen on a Mg(0001) surface
Du, Aijun, Smith, Sean C., Yao, X.D., & Lu, G.Q. (2005) The role of Ti as a catalyst for the dissociation of hydrogen on a Mg(0001) surface. The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 109(38), pp. 18037-18041.
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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|Item Type:||Journal Article|
|Divisions:||Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
|Deposited On:||09 Jul 2013 03:48|
|Last Modified:||31 Jul 2013 02:28|
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