Computational, theoretical investigation of materials for a sustainable energy future

dc.contributor.advisorHenkelman, Graeme
dc.contributor.committeeMemberMullins, Charles B
dc.contributor.committeeMemberCrooks, Richard
dc.contributor.committeeMemberHwang, Gyeong
dc.contributor.committeeMemberMilliron, Delia
dc.creatorStauffer, Shannon Kaylie
dc.creator.orcid0000-0003-1555-7779
dc.date.accessioned2016-10-13T18:20:19Z
dc.date.available2016-10-13T18:20:19Z
dc.date.issued2016-08
dc.date.submittedAugust 2016
dc.date.updated2016-10-13T18:20:19Z
dc.description.abstractOver the past several decades there has been significant progress in electronic structure theory, statistical sampling algorithms and computational resources which can be leveraged to calculate fundamental properties of materials and estimate rates of relevant chemical reactions. In the following dissertation, I use computational methods to address the materials problem of a sustainable energy future. Energy storage technologies have played a vital role in the mobile-technology revolution and the transition to utilize more sustainable energy sources; however improvements to the energy density, charge/discharge rate, and safety of rechargeable batteries are needed to realize the ambitious goals of fully electric vehicles and on-grid storage in areas with intermittent, renewable power sources. Li-ion batteries, in general, have a potential to fulfill these demands. In the following work, a new, high energy density electrode material with little capacity loss is considered. Additionally, the complex interaction between an electrode/electrolyte model system is considered in a potential dependent computational framework. Having a sustainable energy future also means utilizing energy-efficient processing in industrial scale applications. Separation processes use roughly 12% of all energy consumed in the United States due to energy-intensive thermal separation techniques. A final study looks at an alloy catalysts for the separation of ethylene from ethane/ethylene mixtures. A unique selectivity property was discovered that may help design catalysts to replace thermal separation of gases.
dc.description.departmentChemistry
dc.format.mimetypeapplication/pdf
dc.identifierdoi:10.15781/T2X63B67V
dc.identifier.urihttp://hdl.handle.net/2152/41632
dc.language.isoen
dc.subjectComputational
dc.subjectLi-ion battery
dc.subjectAnode
dc.subjectEnergy
dc.subjectCatalyst
dc.subjectElectrolyte
dc.subjectInterface
dc.titleComputational, theoretical investigation of materials for a sustainable energy future
dc.typeThesis
dc.type.materialtext
thesis.degree.departmentChemistry
thesis.degree.disciplineChemistry
thesis.degree.grantorThe University of Texas at Austin
thesis.degree.levelDoctoral
thesis.degree.nameDoctor of Philosophy

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