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     COLLOQUIUM OF THE COMPUTATIONAL MATERIALS SCIENCE CENTER
   AND THE SCHOOL OF PHYSICS, ASTRONOMY AND COMPUTATIONAL SCIENCES
                       (CSI 898-Sec 001)
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Mechanisms for the Decomposition and Dehydrogenation of Complex Hydrides:
        Insights from First-Principles Defect Calculations
                         
                            Khang Hoang
Center for Computational Materials Science, Naval Research Laboratory,
                         Washington, DC and 
Computational Materials Science Center, George Mason University, Fairfax, VA

As fossil fuel supplies decrease and world demands for energy increase, one of
the biggest challenges that will face humankind in the 21st century is to
provide a sustainable supply of energy to the population of the world. Hydrogen,
which can serve as an energy carrier in a carbon-neutral system of energy
production and use, is expected to play an increasingly important role in
meeting these challenges. The key to a hydrogen economy is the ability to
store hydrogen for subsequent use. Although hydrogen storage materials such as
complex hydrides have exhibited important improvements in recent years in
terms of weight capacity, reversibility, and kinetics, major advances are
still needed in order to meet future requirements [1]. Computational
first-principles studies based on density-functional theory can act as an
important tool in supporting such progress. In this talk, I will discuss how
first-principles calculations of native point defects and defect complexes can
shed light on the fundamental mechanisms behind the decomposition and
dehydrogenation processes of complex hydrides, and how such understanding can
provide solutions for improving the hydrogen desorption kinetics [2].

[1] P. Jena, J. Phys. Chem. Lett. 2, 206 (2011). [2] K. Hoang, A. Janotti, and
C. G. Van de Walle, Angew. Chem. Int. Ed. (2011); doi: 10.1002/anie.201100810


                      Monday, September 19, 2011
                               4:30 pm
                    Room 301, Research I, Fairfax Campus

Refreshments will be served at 4:15 PM.
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Find the schedule at http://cmasc.gmu.edu/seminar/schedule.html