First-principle study of adsorption of hydrogen on Ti-doped Mg (0001) surface

Du, A.J., Smith, Sean C., Yao, X.D., and Lu, G.Q. (2006) First-principle study of adsorption of hydrogen on Ti-doped Mg (0001) surface. Journal of Physical Chemistry Part B, 110 (43). pp. 21747-21750.

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Ab initio density functional theory (DFT) calculations are performed to study the adsorption of H2 molecules on a Ti-doped Mg(0001) surface. We find that two hydrogen molecules are able to dissociate on top of the Ti atom with very small activation barriers (0.103 and 0.145 eV for the first and second H2 molecules, respectively). Additionally, a molecular adsorption state of H2 above the Ti atom is observed for the first time and is attributed to the polarization of the H2 molecule by the Ti cation. Our results parallel recent findings for H2 adsorption on Ti-doped carbon nanotubes or fullerenes. They provide new insight into the preliminary stages of hydrogen adsorption onto Ti-incorporated Mg surfaces.

Item ID: 3670
Item Type: Article (Research - C1)
ISSN: 1520-5207
Keywords: hydrogen storage; catalyst; Mg; DFT
Date Deposited: 27 Nov 2009 01:58
FoR Codes: 10 TECHNOLOGY > 1007 Nanotechnology > 100799 Nanotechnology not elsewhere classified @ 30%
09 ENGINEERING > 0904 Chemical Engineering > 090407 Process Control and Simulation @ 40%
09 ENGINEERING > 0912 Materials Engineering > 091202 Composite and Hybrid Materials @ 30%
SEO Codes: 85 ENERGY > 8506 Energy Storage, Distribution and Supply > 850699 Energy Storage, Distribution and Supply not elsewhere classified @ 50%
85 ENERGY > 8598 Environmentally Sustainable Energy Activities > 859899 Environmentally Sustainable Energy Activities not elsewhere classified @ 40%
85 ENERGY > 8507 Energy Conservation and Efficiency > 850702 Energy Conservation and Efficiency in Transport @ 10%
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