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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Abstract
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.
| Item ID: | 14087 |
|---|---|
| Item Type: | Article (Research - C1) |
| ISSN: | 1520-5207 |
| Keywords: | Ab initio DFT; energy barrier; hydrogen dissociation; hydrogen storage; magnesium |
| Date Deposited: | 01 Dec 2010 01:32 |
| FoR Codes: | 10 TECHNOLOGY > 1007 Nanotechnology > 100799 Nanotechnology not elsewhere classified @ 50% 09 ENGINEERING > 0912 Materials Engineering > 091202 Composite and Hybrid Materials @ 30% 09 ENGINEERING > 0904 Chemical Engineering > 090403 Chemical Engineering Design @ 20% |
| SEO Codes: | 85 ENERGY > 8506 Energy Storage, Distribution and Supply > 850699 Energy Storage, Distribution and Supply not elsewhere classified @ 40% 85 ENERGY > 8598 Environmentally Sustainable Energy Activities > 859899 Environmentally Sustainable Energy Activities not elsewhere classified @ 30% 96 ENVIRONMENT > 9606 Environmental and Natural Resource Evaluation > 960606 Rights to Environmental and Natural Resources (excl. Water Allocation) @ 30% |
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