Curtin University Homepage
  • Library
  • Help
    • Admin

    espace - Curtin’s institutional repository

    JavaScript is disabled for your browser. Some features of this site may not work without it.
    View Item 
    • espace Home
    • espace
    • Curtin Research Publications
    • View Item
    • espace Home
    • espace
    • Curtin Research Publications
    • View Item

    Ab Initio investigation of the interaction of H2 with lithium exchanged low-silica chabazites

    Access Status
    Fulltext not available
    Authors
    Civalleri, B.
    Torres, F.
    Demichelis, Raffaella
    Terentyev, A.
    Ugliengo, P.
    Date
    2008
    Type
    Conference Paper
    
    Metadata
    Show full item record
    Citation
    Civalleri, B. and Torres, F. and Demichelis, R. and Terentyev, A. and Ugliengo, P. 2008. Ab Initio investigation of the interaction of H2 with lithium exchanged low-silica chabazites, in Unknown (ed), Ab initio simulation of crystalline solids: history and prospects, Sep 8 2008. Aula Magna del Rettorato, Torino, Italy: IOP.
    Source Title
    Journal of Physics: Conference Series
    Source Conference
    Ab initio simulation of crystalline solids: history and prospects
    ISSN
    17426596
    URI
    http://hdl.handle.net/20.500.11937/44292
    Collection
    • Curtin Research Publications
    Abstract

    The interaction of molecular hydrogen with the polarizing centers of lithiumexchanged chabazites with low Si/Al ratio (CHA-5/1 and CHA-3/1) was theoretically studied within a periodic approach at the B3LYP level of theory. The cation site preferences in both zeolites were determined and the H2 interaction was then studied by adding a molecule in the proximity of the different polarizing centers. The energetic features of the H2-Li2CHA-5/1 complex were also refined by using a cluster model cut out from the periodic structure in which the contribution of the dispersive forces to the interaction (absent at the B3LYP level of theory) were estimated at the MP2 level by means of an ONIOM2-like approach. Overall results show that the position of the polarizing center in the structure and its stability in the site is crucial for determining the sorption capacity of the zeolite. Lithium exchanged low-silica zeolites are shown to be only effective for hydrogen storage when the Al loading is at least 3:1. However, the highest predicted enthalpy of adsorption is around 10 kJ/mol and this indicates that they are far from fulfilling the conditions for practical applications

    Related items

    Showing items related by title, author, creator and subject.

    • Synergistic interactions of plasticizers and nanoclays in hydrophilic starch based bionanocomposites
      Liu, HuiHua (2011)
      Depletion of non-renewable resources and exorbitant levels of carbon dioxide emissions have questioned the further usage of traditional plastics. The imbalance in global sustainability has necessitated the development and ...
    • Walkable Mixed Reality Map as interaction interface for Virtual Heritage
      Bekele, Mafkereseb (2019)
      © 2019 Elsevier Ltd. Studies in the Virtual Heritage (VH) domain have led to underlining the significance of a contextual relationship between users, immersive reality technologies and interactive and engaging cultural ...
    • Process of nurse-patient interaction in the presence of technology
      Alliex, Selma (1998)
      The purpose of this study was to develop a substantive theory or at least a set of theoretical propositions explaining the process of nurse-patient interaction in the presence of technology. This study was undertaken in ...
    Advanced search

    Browse

    Communities & CollectionsIssue DateAuthorTitleSubjectDocument TypeThis CollectionIssue DateAuthorTitleSubjectDocument Type

    My Account

    Admin

    Statistics

    Most Popular ItemsStatistics by CountryMost Popular Authors

    Follow Curtin

    • 
    • 
    • 
    • 
    • 

    CRICOS Provider Code: 00301JABN: 99 143 842 569TEQSA: PRV12158

    Copyright | Disclaimer | Privacy statement | Accessibility

    Curtin would like to pay respect to the Aboriginal and Torres Strait Islander members of our community by acknowledging the traditional owners of the land on which the Perth campus is located, the Whadjuk people of the Nyungar Nation; and on our Kalgoorlie campus, the Wongutha people of the North-Eastern Goldfields.