Metal-organic frameworks in catalysis : simulating reactions with acid and gases

dc.contributor.advisorHenkelman, Graeme
dc.contributor.committeeMemberHumphrey, Simon
dc.creatorPatterson, Benjamin G.
dc.date.accessioned2023-11-08T00:38:11Z
dc.date.available2023-11-08T00:38:11Z
dc.date.created2023-08
dc.date.issued2023-08-11
dc.date.submittedAugust 2023
dc.date.updated2023-11-08T00:38:12Z
dc.description.abstractDue to their networked structure, metal organic frameworks (MOFs) are commercially used to adsorb various gases, liquids, or ions at their metal nodes or sequester the same within their pores. That MOFs are porous, extended solids can make performing density functional theory (DFT) calculations to optimize and explore their electronic and spatial properties complicated. Herein, I will discuss various ways DFT calculations can simplify the investigation of MOF material properties, with specific reference to three MOF systems. The first system is the phosphine-pillared, Co- and Os-containing MOF, Os₂-PCM-201, and its analogue, the arsine-pillared MOF, Os₂-ACM-201. The second is the Cu-containing MOF HKUST-1, which is linked together by 1,3,5- benzenetricarboxylate. The third is the stibine-pillared, Co- and Ag- containing MOF, Ag-SbCM-201. That MOFs are extended solids means that DFT programs that employ periodic boundary conditions must be used unless one is modeling nodes of interest with molecular analogues. The calculation of binding energies and frequencies of vibration (IR modes) are the major topics to be discussed.
dc.description.departmentChemistry
dc.format.mimetypeapplication/pdf
dc.identifier.urihttps://hdl.handle.net/2152/122553
dc.identifier.urihttp://dx.doi.org/10.26153/tsw/49356
dc.language.isoen
dc.subjectMOF
dc.subjectCatalysis
dc.subjectOsmium
dc.subjectCu
dc.subjectHKUST
dc.subjectIR
dc.subjectVibrations
dc.titleMetal-organic frameworks in catalysis : simulating reactions with acid and gases
dc.typeThesis
dc.type.materialtext
thesis.degree.departmentChemistry
thesis.degree.disciplineChemistry
thesis.degree.grantorThe University of Texas at Austin
thesis.degree.levelMasters
thesis.degree.nameMaster of Arts

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