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.

[img] PDF (Published Version) - Published Version
Restricted to Repository staff only

View at Publisher Website:


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%
More Statistics

Actions (Repository Staff Only)

Item Control Page Item Control Page