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Watching hydrogen storage materials with first-principles computations

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  • Additional Information
    • Publisher Information:
      2008
    • Abstract:
      The storage of hydrogen is one of the main obstacles in achieving any economy based on hydrogen as an energy carrier. Hydrides are promising candidates for hydrogen storage. During the hydrogen ab- and desorption process many interesting electronic and optical changes occur. The optical properties of various classes of hydrides are studied using first principles methods. We discus the similarity of the dielectric functions of alanates, calculated at the DFT/GW level. The curious blackness of hydorgenated MgxTi(1-x) films is discussed next, combining both inter and intra band dielectric functions, calculated at DFT level. Finally we show how accurate the properties of the more simple hydrides can be described when calculations are performed at the far more demanding GW/BSE level.
    • Subject Terms:
      info:eu-repo/semantics/conferenceObject
    • Availability:
      Open access content. Open access content
    • Note:
      Ndonga
    • Other Numbers:
      UCDLC oai:dial.uclouvain.be:boreal:181248
      boreal:181248
      1130464299
    • Contributing Source:
      UNIVERSITE CATHOLIQUE DE LOUVAIN
      From OAIster®, provided by the OCLC Cooperative.
    • Accession Number:
      edsoai.on1130464299
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