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

Du, A. J., Smith, Sean C., Yao, X. D., & Lu, G. Q. (2006) First-principle study of adsorption of hydrogen on ti-doped Mg(0001) surface. The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 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.

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37 citations in Web of Science®
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ID Code: 61161
Item Type: Journal Article
Refereed: Yes
Keywords: adsorption, hydrogen, ti-doped
DOI: 10.1021/jp063286o
ISSN: 1520-5207
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Copyright Owner: Copyright 2006 Americal Chemical Society
Deposited On: 08 Jul 2013 04:11
Last Modified: 29 Jul 2013 23:44

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