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

Author

Listed:
  • 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)

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.

Suggested Citation

  • Osman Bariş Malcioğlu & Şaki̇r Erkoç, 2007. "IMPACT OF GEOMETRY ON THE HYDROGEN STORAGE PROPERTIES OF TITANIUM CARBIDE: A DFT STUDY ON THE MODELTiC4H4," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 18(12), pages 1951-1960.
    • Handle: RePEc:wsi:ijmpcx:v:18:y:2007:i:12:n:s0129183107011844
    DOI: 10.1142/S0129183107011844
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