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dc.contributor.authorMa, Zhuen_US
dc.date.accessioned2008-06-10T20:44:49Z
dc.date.available2008-06-10T20:44:49Z
dc.date.issued2008-03-24en_US
dc.identifier.urihttp://hdl.handle.net/1853/22672
dc.description.abstractIn 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.publisherGeorgia Institute of Technologyen_US
dc.subjectComputational physicsen_US
dc.subjectHydrogen storageen_US
dc.subjectCondensed matteren_US
dc.subjectDensity functional theoryen_US
dc.subject.lcshHydrogen Storage Materials
dc.subject.lcshHydrogen as fuel
dc.titleFirst-principles study of hydrogen storage materialsen_US
dc.typeDissertationen_US
dc.description.degreePh.D.en_US
dc.contributor.departmentPhysicsen_US
dc.description.advisorCommittee Chair: Mei-Yin Chou; Committee Member: Erbil, Ahmet; Committee Member: First, Phillip; Committee Member: Landman, Uzi; Committee Member: Wang, Xiao-Qianen_US


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