IMPACT OF GEOMETRY ON THE HYDROGEN STORAGE PROPERTIES OF TITANIUM CARBIDE: A DFT STUDY ON THE MODELTiC4H4

Osman Bariş Malcioğlu and Şaki̇r Erkoç ()
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Osman Bariş Malcioğlu: Department of Physics, Middle East Technical University, 06531 Ankara, Turkey
Şaki̇r Erkoç: Department of Physics, Middle East Technical University, 06531 Ankara, Turkey

International Journal of Modern Physics C (IJMPC), 2007, vol. 18, issue 12, 1951-1960

Abstract: Transition metals such as titanium are known to attract (molecular)H2in some complexes through Kubas interaction. This interaction involves coordination of sigma bonds of the H2 with the transition metal, and it is comparatively strong, allowing promising hydrogen storage applications. In this work, the impact of structural geometry on this coordination is investigated using a model titan–carbide structure(TiC4H4)by performing density functional theory calculations.

Keywords: Hydrogen storage; density functional theory; titan–carbide; 71.15.Mb; 73.22.-f (search for similar items in EconPapers)
Date: 2007
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DOI: 10.1142/S0129183107011844

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