First-principles study of hydrogen storage materials

Show simple item record Ma, Zhu en_US 2008-06-10T20:44:49Z 2008-06-10T20:44:49Z 2008-03-24 en_US
dc.description.abstract In this thesis, we use first-principles calculations to study the structural, electronic, and thermal properties of several complex hydrides. We investigate structural and electronic properties of Na-Li alanates. Although Na alanate can reversibly store H with Ti catalyst, its weight capacity needs to be improved. This can be accomplished by partial replacement of Na with lighter elements. We explore the structures of possible Na-Li alloy alanates, and study their phase stability. We also study the structural and thermal properties of Li/Mg/Li-Mg Amides/Imides. Current experimental results give a disordered model about the structure of Li-Mg Imide, in which the positions of Li and Mg are not specified. In addition the model gives a controversial composition stoichiometry. We try to resolve this controversy by searching for low-energy ordered phases. In the last part, we study the structural, energetic, and electronic properties of the La-Mg-Pd-H system. This quaternary system is another example of hydrogenation-induced metal-nonmetal transition without major reconstruction of metal host structure, and it is also with partial reversible H capacity. Experiment gives partially disordered H occupancy on two Wyckoff positions. Our calculation explains the structural and bonding characteristics observed in experiment. en_US
dc.publisher Georgia Institute of Technology en_US
dc.subject Computational physics en_US
dc.subject Hydrogen storage en_US
dc.subject Condensed matter en_US
dc.subject Density functional theory en_US
dc.subject.lcsh Hydrogen Storage Materials
dc.subject.lcsh Hydrogen as fuel
dc.title First-principles study of hydrogen storage materials en_US
dc.type Dissertation en_US Ph.D. en_US
dc.contributor.department Physics en_US
dc.description.advisor Committee Chair: Mei-Yin Chou; Committee Member: Erbil, Ahmet; Committee Member: First, Phillip; Committee Member: Landman, Uzi; Committee Member: Wang, Xiao-Qian en_US

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