Title:
First-principles study of hydrogen storage materials
First-principles study of hydrogen storage materials
dc.contributor.advisor | Chou, Mei-Yin | |
dc.contributor.author | Ma, Zhu | en_US |
dc.contributor.committeeMember | Erbil, Ahmet | |
dc.contributor.committeeMember | First, Phillip | |
dc.contributor.committeeMember | Landman, Uzi | |
dc.contributor.committeeMember | Wang, Xiao-Qian | |
dc.contributor.department | Physics | en_US |
dc.date.accessioned | 2008-06-10T20:44:49Z | |
dc.date.available | 2008-06-10T20:44:49Z | |
dc.date.issued | 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.description.degree | Ph.D. | en_US |
dc.identifier.uri | http://hdl.handle.net/1853/22672 | |
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 | Text | |
dc.type.genre | Dissertation | |
dspace.entity.type | Publication | |
local.contributor.corporatename | College of Sciences | |
local.contributor.corporatename | School of Physics | |
relation.isOrgUnitOfPublication | 85042be6-2d68-4e07-b384-e1f908fae48a | |
relation.isOrgUnitOfPublication | 2ba39017-11f1-40f4-9bc5-66f17b8f1539 |
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