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  • 1
    Electronic Resource
    Electronic Resource
    Structure and dissociation mechanisms of methanol in ZSM-5 zeolite (1989)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 93 (1989), S. 4594-4598 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100348a038
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    The segregation of calcium ions at the surface of magnesium oxide: theory and calculation (1983)
    Springer
    Journal of materials science 18 (1983), S. 1917-1924 
    Details
    ISSN: 1573-4803
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Abstract Atomistic simulation methods have been used to calculate the energetics of substitution and segregation of calcium ions near and at the {001} and {110}¦ surfaces of magnesium oxide at thermal equilibrium. Defect clusters and complete planes of segregating ions have been considered, thereby including impurity-impurity interaction terms. Calculated enthalpies of segregation of −0.42 and −0.78 eV, derived from different interatomic potentials, are in good agreement with the experimental heat of segregation of −0.78±0.22 eV reported recently by Wynblatt and McCune. A simple statistical mechanical theory leads to an Arrhenius expression for large crystals and the deviation from this behaviour expected in microcrystallites.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00554983
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    The calculated defect structure of bulk and {001} surface cation dopants in MgO (1982)
    Springer
    Journal of materials science 17 (1982), S. 3021-3038 
    Details
    ISSN: 1573-4803
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Abstract Lattice defect calculations are presented for the cation doping of the bulk and {001} surface of MgO by Li+, Na+, Be2+, Ca2+, Fe2+, Al3+, Sc3+, Fe3+, Ti4+ and Si4+. Interionic potentials are derived from electron-gas calculations while the lattice relaxation methods are essentially those introduced by Lidiard and Norgett. An emphasis is placed on the differences between the bulk and surface, and, where possible, a comparison is made with the available experimental data.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00644684
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    Paper (German National Licenses)
    Fulltext
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