Hydrogen Storage III: Modeling

Presentations

• Physical properties of Ti-doped sodium alanates: First-principles studies and experiments

  COFFEE_KLATCH · Invited

  March 24, 2005, 5:00 AM – March 24, 2005, 5:36 AM

  Authors

  • Vidvuds Ozolins

    • Dept. of Materials Science,UCLA, Los Angeles, CA
    • University of California, Los Angeles, Department of Materials Science and Engineering
    • Dept. of Materials Science and Engineering, University of California, Los Angeles, CA 90095-1595

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• Atomic and electronic structure of alkali borohydrides: An \textit {ab initio} study

  ORAL

  March 24, 2005, 5:36 AM – March 24, 2005, 5:48 AM

  Authors

  • W. Gempel

  • N. Kioussis

    • Department of Physics, California State University Northridge

  • D. Papaconstantopoulos

    • Center for Computational Materials Science, Naval Research Laboratory

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• First principles study of absorption of Hydrogen into Pd(111)

  ORAL

  March 24, 2005, 5:48 AM – March 24, 2005, 6:00 AM

  Authors

  • Sampyo Hong

  • Talat S. Rahman

    • Department of Physics, Kansas State University, Manhattan, KS
    • Kansas State University
    • Department of Physics, Kansas State University
    • Department of Physics, Kansas State University, Manhattan KS 66502

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• Hydrogens in Metal Clusters

  ORAL

  March 24, 2005, 6:00 AM – March 24, 2005, 6:12 AM

  Authors

  • Shuhei Ohnishi

    • NEC Fundamental Research and Environmental Research labs.

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• Ab initio investigation of LiNH$_{2}$, Li$_{2}$NH, and Mg(AlH$_{4}$)$_{2}$ complex hydrides

  ORAL

  March 24, 2005, 6:12 AM – March 24, 2005, 6:24 AM

  Authors

  • Blanka Magyari-Kope

  • Vidvuds Ozolins

    • Dept. of Materials Science,UCLA, Los Angeles, CA
    • University of California, Los Angeles, Department of Materials Science and Engineering
    • Dept. of Materials Science and Engineering, University of California, Los Angeles, CA 90095-1595

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• Lattice Dynamics and Thermodynamic Properties of Complex Hydride NaAlH$_4$

  ORAL

  March 24, 2005, 6:24 AM – March 24, 2005, 6:36 AM

  Authors

  • Amra Peles

    • Georgia Institute of Technology

  • M.Y. Chou

    • School of Physics, Georgia Institute of Technology
    • Georgia Tech
    • Georgia Institute of Technology

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• Predicted high storage of hydrogen via H2 complexes on titanium-decorated nanotubes

  ORAL

  March 24, 2005, 6:36 AM – March 24, 2005, 6:48 AM

  Authors

  • Taner Yildirim

    • National Institute of Standards and Technology, Gaithersburg, MD 20899, USA

  • S. Ciraci

    • Physics Department, Bilkent Univeristy, Ankara, Turkey

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• Confinement effects on chemical reactions in nanostructured carbon materials

  ORAL

  March 24, 2005, 6:48 AM – March 24, 2005, 7:00 AM

  Authors

  • Aaron George

    • Department of Physics, North Carolina State University

  • Milen Kostov

  • Erik Santiso

  • Keith Gubbins

    • Department of Chemical Engineering, North Carolina State University, Raleigh, NC 27695

  • Marco Buongiorno Nardelli

    • CHIPS and Department of Physics, North Carolina State University; CCS-CSM, Oak Ridge National Laboratory

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• First principles study of ammonia decomposition on Ni and Pd surfaces

  ORAL

  March 24, 2005, 7:00 AM – March 24, 2005, 7:12 AM

  Authors

  • Talat S. Rahman

    • Department of Physics, Kansas State University, Manhattan, KS
    • Kansas State University
    • Department of Physics, Kansas State University
    • Department of Physics, Kansas State University, Manhattan KS 66502

  • Sergey Stolbov

    • Kansas State University

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• LiNH$_2$--MgH$_2$ as a Potential Hydrogen Storage Material: a Density Functional Theory Study

  ORAL

  March 24, 2005, 7:12 AM – March 24, 2005, 7:24 AM

  Authors

  • Ralph H. Scheicher

  • C. Moyses Araujo

    • Uppsala University, Sweden

  • Rajeev Ahuja

    • Uppsala University, Sweden; KTH, Stockholm, Sweden

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