The location of Ti atom in sodium alanate : an ab initio spin-polarised study

Du, A.J., Smith, Sean C., & Lu, G.Q. (2007) The location of Ti atom in sodium alanate : an ab initio spin-polarised study. International Journal of Nanotechnology, 4(5), pp. 564-573.

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In this work, ab initio spin-polarised Density Functional Theory (DFT) calculations are performed to study the interaction of a Ti atom with a NaAlH4(001) surface. We confirm that an interstitially located Ti atom in the NaAlH4 subsurface is the most energetically favoured configuration as recently reported (Chem. Comm. (17) 2006, 1822). On the NaAlH4(001) surface, the Ti atom is most stable when adsorbed between two sodium atoms with an AlH4 unit beneath. A Ti atom on top of an Al atom is also found to be an important structure at low temperatures. The diffusion of Ti from the Al-top site to the Na-bridging site has a low activation barrier of 0.20 eV and may be activated at the experimental temperatures (∼323 K). The diffusion of a Ti atom into the energetically favoured subsurface interstitial site occurs via the Na-bridging surface site and is essentially barrierless.

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ID Code: 61153
Item Type: Journal Article
Refereed: Yes
Keywords: density functional theory, ab initio DFT calculation, spin polarisation, surface adsorption, diffusion, activation barrier, Ti atoms, titanium atoms, sodium alanate, nanotechnology, hydrogen storage systems
DOI: 10.1504/IJNT.2007.014751
ISSN: 1741-8151
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Copyright Owner: Copyright 2007 Inderscience Enterprises Ltd.
Deposited On: 08 Jul 2013 04:05
Last Modified: 26 Jul 2013 06:06

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