Дисертації з теми "030606 Structural Chemistry and Spectroscopy"
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Sinnamon, Brendan Francis. "Application of FT-IR spectroscopy to the study of Langmuir and Langmuir-Blodgett films of vinyl octadecanoate." Thesis, University of Queensland, 1996.
Знайти повний текст джерелаMomot, Konstantin I. "Studies of Nuclear Magnetic Relaxation Processes in Paramagnetic Metalloporphyrin Complexes." Thesis, University of Arizona, 1998. https://eprints.qut.edu.au/127462/1/Momot_PhDthesis_1998.pdf.
Повний текст джерелаConrad, Andrew Ryan. "Rotational Spectroscopy of Biomolecules." Kent State University / OhioLINK, 2011. http://rave.ohiolink.edu/etdc/view?acc_num=kent1309478136.
Повний текст джерелаRhodes, C. J. "Structural studies of organic and organosilicon free radicals by ESR spectroscopy." Thesis, University of Sussex, 1985. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.370439.
Повний текст джерелаSangha, Satindra P. "Kinetic, equilibrium and structural studies on imidodithiodiphosphinates and hydroxyoximes." Thesis, University of Warwick, 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.340963.
Повний текст джерелаLi, Yan 1978. "Structural studies of carbon storage regulator, CsrA, from Escherichia coli by NMR spectroscopy." Thesis, McGill University, 2004. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=81358.
Повний текст джерелаGucinski, Ashley Christine. "Gas Phase Structural Studies of Peptide Fragment Ions: Structural Insights into Mass Spectrometry Fragmentation Mechanisms." Diss., The University of Arizona, 2011. http://hdl.handle.net/10150/202766.
Повний текст джерелаPerera, Rehani Shinuka. "Determining the Structural Dynamics and Topology of Canonical HOLIN-S05 Using EPR Spectroscopy." Miami University / OhioLINK, 2020. http://rave.ohiolink.edu/etdc/view?acc_num=miami1591797430542798.
Повний текст джерелаMaciejewski, Mark William. "Structural characterization of compact peptides from staphylococcal nuclease by circular dichroism and nuclear magnetic resonance spectroscopy /." The Ohio State University, 1996. http://rave.ohiolink.edu/etdc/view?acc_num=osu1487936356160363.
Повний текст джерелаGao, Min. "Structural and Dynamic Studies of Supramolecular Assemblies by Solid State NMR Spectroscopy." The Ohio State University, 2014. http://rave.ohiolink.edu/etdc/view?acc_num=osu1385135235.
Повний текст джерелаPerry, Richard John. "Structural studies on high oxidation state nickel complexes and their nickel(II) precursors using EXAFS spectroscopy." Thesis, University of Southampton, 1991. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.358484.
Повний текст джерелаNordmark, Eva-Lisa. "Structural and Interaction Studies of Bacterial Polysaccharides by NMR Spectroscopy." Doctoral thesis, Stockholm : Institutionen för organisk kemi, Univ, 2004. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-284.
Повний текст джерелаShannon, Matthew D. "High Resolution Structural and Dynamic Studies of Biomacromolecular Assemblies using Solid-State NMR Spectroscopy." The Ohio State University, 2018. http://rave.ohiolink.edu/etdc/view?acc_num=osu1534321838601796.
Повний текст джерелаBottorf, Lauren Marie. "Developing Electron Paramagnetic Resonance Spectroscopy Methods for Secondary Structural Characterization of Membrane Proteins." Miami University / OhioLINK, 2017. http://rave.ohiolink.edu/etdc/view?acc_num=miami1510164534760125.
Повний текст джерелаGhebreysus, Woldu Mengistu. "Quantum mechanical and experimental infra-red studies on stability and structural properties of substituted acylthiourea compounds." Thesis, Stellenbosch : Stellenbosch University, 2004. http://hdl.handle.net/10019.1/50073.
Повний текст джерелаMorris, Daniel Lamon. "Solvent/solute interactions probed by picosecond transient Raman spectroscopy : study of S(1) 1,4-diphenyl-1,3-butadiene and its structural analogues /." The Ohio State University, 1995. http://rave.ohiolink.edu/etdc/view?acc_num=osu1487864485230264.
Повний текст джерелаNadaud, Philippe S. "High-Resolution Structural Studies of Paramagnetic Proteins by Multidimensional Solid-State Nuclear Magnetic Resonance Spectroscopy." The Ohio State University, 2010. http://rave.ohiolink.edu/etdc/view?acc_num=osu1268318234.
Повний текст джерелаKing, Albert W. "Structural Characterization and Spectroscopic Investigation of Isomerization Dynamics inPhotochromic Polypyridyl Ruthenium(II) Chelating mono- and bis-Sulfoxide Complexes." Ohio University / OhioLINK, 2015. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1427716619.
Повний текст джерелаMalizia, Jason Patrick. "Structural, Spectroscopic, and Kinetic Investigation of Modified Photochromic Ruthenium Sulfoxide Complexes." Ohio University Honors Tutorial College / OhioLINK, 2014. http://rave.ohiolink.edu/etdc/view?acc_num=ouhonors1398971012.
Повний текст джерелаNusair, Nisreen A. "Investigating the Structural and Dynamic Properties of Spin-Labeled Fatty Acids and Proteins Incorporated into Magnetically Aligned Bicelles Utilizing EPR Spectroscopy." Miami University / OhioLINK, 2005. http://rave.ohiolink.edu/etdc/view?acc_num=miami1123180888.
Повний текст джерелаRegoutz, Anna. "Structural and electronic properties of metal oxides." Thesis, University of Oxford, 2014. http://ora.ox.ac.uk/objects/uuid:6f425890-b211-4b35-b438-b8de18f7ae64.
Повний текст джерелаStone, Shane Ramsay. "Structural characterisation of the solution and membrane-associated conformations of human little gastrin and its bioactive fragments by NMR spectroscopy and molecular modelling." Doctoral thesis, University of Cape Town, 2006. http://hdl.handle.net/11427/6289.
Повний текст джерелаIncludes bibliographical references.
The solution studies aimed to determine the conformations of a series of DMSO solubilised gastrin peptides, G-4, [ß-Ala ¹] G-5 and G-17, so as to establish how the configurations of the biologically relevant sequence were related to each other, and to resolve whether they adopted preferred and conserved conformations in solution. Interproton distance restraints were calculated from measured NOe crosspeak intensities for each peptide.
Gul, Sheraz. "Synthesis, Optical and Structural Characterization, and Exciton Dynamics of Doped ZnSe Nanocrystals, and, Simultaneous X-ray Emission Spectroscopy of Two Elements Using Energy Dispersive Spectrometer." Thesis, University of California, Santa Cruz, 2014. http://pqdtopen.proquest.com/#viewpdf?dispub=3630692.
Повний текст джерелаDoped semiconductor quantum dots (QDs) comprise an important subclass of nanomaterials in which a small quantity of impurity is added intentionally, adding another degree of freedom to alter their size-dependent physical and electronic properties. Intense, tunable, long lived and stable photoluminescence make them quintessential candidates for many opto-electronic applications including solid-state lighting, display devices and biomedical imaging. ZnSe QDs, which are blue-emitting fluorophores, were doped with Cu+1 to redshift their photoluminescence (PL) to green region of the visible spectrum. These Cu-doped ZnSe QDs were then codoped with Al3+, Ga 3+ and In3+ to improve the PL quantum yield (QY) by eliminating the defect states originating from charge imbalance created by aliovalent doping. Codoping also resulted in further redshifting of the PL, covering most of the visible spectrum, making them potential candidates for use in solid-state lighting and as optical down converters in next generation light emitting diodes (LEDs). To better understand the optical properties of these materials, local structure around the luminescent centers was investigated by extended X-ray absorption fine structure (EXAFS). Cu was found to occupy a distorted tetrahedral site with the codopant residing in a substitutional Zn site. Based on the structural information obtained by EXAFS, density functional theory calculations (DFT) were performed to get a clear picture of the energy levels associated with the electronic transitions. Furthermore, the dynamics studies of the exciton and charge carriers were carried out to get deeper insight of the various photophysical processes involved. The fluorescence lifetime was increased approximately 10 times after doping.
The multielectron catalytic reactions often involve multimetallic clusters, where the reaction is controlled by the electronic and spin coupling between metals and ligands to facilitate charge transfer, bond formation/breaking, substrate binding, and release of products. A method was developed to detect X-ray emission signal from multiple elements simultaneously to probe the electronic structure and sequential chemistry that occurs between the elements. A wavelength dispersive spectrometer based on the von-Hamos geometry was used, that disperses Kβ emission signals of multiple elements onto an area detector, and enables an XES spectrum to be measured in a single-shot mode. This overcomes the scanning needs of the Rowland circle spectrometers, and the data is free from temporal and normalization errors, and therefore ideal to follow sequential chemistry at multiple sites. This method was applied to MnOx based electrocatalysts, and the effect of Ni addition was investigated. Electro-deposited Mn oxide catalyses oxygen-evolution reaction (OER) and oxygen-reduction reaction (ORR) at different electrochemical potentials under alkaline condition. Incorporation of Ni reduced the low valent Mn component resulting in higher average oxidation state of Mn in MnNiOx under ORR and OER conditions, when compared to MnO x under similar conditions. The reversibility of the electrocatalyst was also found to improve by the inclusion of Ni.
Conroy, Daniel William. "Structural Studies of Biomolecules by Dynamic Nuclear Polarization Solid-State NMR Spectroscopy." The Ohio State University, 2019. http://rave.ohiolink.edu/etdc/view?acc_num=osu1555428362333615.
Повний текст джерелаPremadasa, Uvinduni I. "Insights into the Role of Structural Modification on the Surface Molecular Interactions Probed Using Sum Frequency Generation Spectroscopy." Ohio University / OhioLINK, 2020. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1578394424376667.
Повний текст джерелаAhammad, Tanbir. "Probing the structural dynamics, conformational change, and topology of pinholin S21, a bacteriophage lytic protein, using electron paramagnetic resonance spectroscopy." Miami University / OhioLINK, 2020. http://rave.ohiolink.edu/etdc/view?acc_num=miami1595598100557068.
Повний текст джерелаYu, Xueting. "Probing Small Molecules and Membrane Protein Structures Utilizing Solid-state NMR Spectroscopy." Miami University / OhioLINK, 2012. http://rave.ohiolink.edu/etdc/view?acc_num=miami1343059572.
Повний текст джерелаOlsson, Ulrika. "Structural Studies of O-antigen polysaccharides, Synthesis of 13C-labelled Oligosaccharides and Conformational Analysis thereof, using NMR Spectroscopy." Doctoral thesis, Stockholm University, Department of Organic Chemistry, 2008. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-7283.
Повний текст джерелаIn order to understand biological processes, to treat and diagnose diseases, find appropriate vaccines and to prevent the outbreak of epidemics, it is essential to obtain more knowledge about carbohydrate structures. This thesis deals with structure and conformation of carbohydrates, analysed by NMR spectroscopy and MD simulations.In the first two papers, the structures of O-antigen polysaccharides (PS) from two different E. coli bacteria were determined using NMR spectroscopy. The O-antigenic PS from E. coli O152 (paper I) consists of branched pentasaccharide repeating units, built up of three different carbohydrate residues and a phosphodiester, whilst the repeating unit of the O-antigen from E. coli O176 (paper II) is built up of a linear tetrasaccharide consisting of two different monosaccharides.
In papers III and IV, the conformational analysis of different disaccharides is described. Conformational analysis was performed using NMR spectroscopy and MD simulations (paper IV). In paper III four different glucobiosides were studied using coupling constants and Karplus-type relationships. By use of specific 13C isotopically labelled derivatives, additional coupling constants were obtained and the number of possible torsion angles was reduced by half. In paper IV, we examine the conformations of two disaccharides that are part of an epitope of malignant cells. From NOE and T-ROE experiments, short proton-proton distances around the glycosidic linkage were estimated. Furthermore, interpretation of the extracted coupling constants using Kaplus relationships gave the values of the torsion angles. As in paper III, isotopically labelled compounds were synthesised in order to enhance the sensitivity of the analysis. Finally, MD simulations were performed and the results were compared with results from NMR data.
Nickels, Elizabeth Anne. "Structural and thermogravimetric studies of group I and II borohydrides." Thesis, University of Oxford, 2010. http://ora.ox.ac.uk/objects/uuid:f18f8f7c-1837-4b96-b4bb-5f964e93899c.
Повний текст джерелаFeldmann, Erik A. "Biophysical characterization of heterocyst differentiation regulators, HetR and PatS, from the cyanobacterium, Anabaena sp. strain PCC 7120 and structural biology of bacterial proteins from the Northeast Structural Genomics Consortium." Miami University / OhioLINK, 2012. http://rave.ohiolink.edu/etdc/view?acc_num=miami1342801532.
Повний текст джерелаAnthis, Nicholas J. "Structural studies of integrin activation." Thesis, University of Oxford, 2009. http://ora.ox.ac.uk/objects/uuid:caf0f76f-b05a-4b72-8394-5f24de3fd5df.
Повний текст джерелаAsare, Shardrack O. "Optimized Acid/Base Extraction and Structural Characterization of β-glucan from Saccharomyces Cerevisiae". Digital Commons @ East Tennessee State University, 2015. https://dc.etsu.edu/etd/2513.
Повний текст джерелаCottee, Matthew A. "Building the Drosophila centriole : a structural investigation of the centriolar Proteins SAS-6, SAS-4 and Ana2." Thesis, University of Oxford, 2014. http://ora.ox.ac.uk/objects/uuid:b43c6848-56bd-4806-ba34-ed2cde59b294.
Повний текст джерелаPoplaukhin, Pavel V. "Ytterbium(II) - group 6, 7 transition metal carbonyl complexes systematic synthesis and structural characterization /." Columbus, Ohio : Ohio State University, 2006. http://rave.ohiolink.edu/etdc/view?acc%5Fnum=osu1154373668.
Повний текст джерелаBrackett, Claudia Lindblom. "NMR characterization of a diiron macrocycle and structural characterization of a diketo derivative." Scholarly Commons, 2001. https://scholarlycommons.pacific.edu/uop_etds/554.
Повний текст джерелаDunn, James A. "From organometallic cations to carbenes : an NMR, structural and reactivity study /." *McMaster only, 1998.
Знайти повний текст джерелаLundborg, Magnus. "Computer-Assisted Carbohydrate Structural Studies and Drug Discovery." Doctoral thesis, Stockholms universitet, Institutionen för organisk kemi, 2011. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-56411.
Повний текст джерелаAt the time of the doctoral defense, the following papers were unpublished and had a status as follows: Paper 4: Submitted. Paper 5: Manuscript. Paper 6. Manuscript.
Sehgal, Rippa. "Binding of Oxaliplatin and its Analogs with DNA Nucleotides at Variable pH and Concentration Levels." TopSCHOLAR®, 2016. http://digitalcommons.wku.edu/theses/1602.
Повний текст джерелаAlomar, Taghrid Saad. "Directing the assembly of multicomponent organic crystals : synthesis, characterisation and structural analysis of multicomponent organic systems formed from dynamic processes." Thesis, University of Bradford, 2014. http://hdl.handle.net/10454/7163.
Повний текст джерелаAlomar, Taghrid S. "Directing the Assembly of Multicomponent Organic Crystals. Synthesis, characterisation and structural analysis of multicomponent organic systems formed from dynamic processes." Thesis, University of Bradford, 2014. http://hdl.handle.net/10454/7163.
Повний текст джерелаSahakyan, Aleksandr B. "Extending the boundaries of the usage of NMR chemical shifts in deciphering biomolecular structure and dynamics." Thesis, University of Cambridge, 2012. https://www.repository.cam.ac.uk/handle/1810/243642.
Повний текст джерелаWhitaker, Darren A. "Method Development for the Application of Vibrational Spectroscopy to Complex Organic-Inorganic Materials in Astrobiology. A Systematic Development of Raman Spectroscopy and Related Analytical Methods to the Structural Chemistry at Organic (Biological) and Inorganic (Mineralogical) Interfaces of Material Assemblies Relevant to Astrobiology and Inter-Planetary Science." Thesis, University of Bradford, 2013. http://hdl.handle.net/10454/7332.
Повний текст джерелаMillard, Christopher John. "Structural and functional characterisation of the collagen binding domain of fibronectin." Thesis, University of Oxford, 2007. http://ora.ox.ac.uk/objects/uuid:af0ec9b5-8789-498e-a1b7-5887ca1ad03f.
Повний текст джерелаWhitaker, Darren Andrew. "Method development for the application of vibrational spectroscopy to complex organic-inorganic materials in astrobiology : a systematic development of Raman spectroscopy and related analytical methods to the structural chemistry at organic (biological) and inorganic (mineralogical) interfaces of material assemblies relevant to astrobiology and inter-planetary science." Thesis, University of Bradford, 2013. http://hdl.handle.net/10454/7332.
Повний текст джерелаKelly, Michael Jon. "Hybrid ferrocene-based systems." Thesis, University of Oxford, 2014. http://ora.ox.ac.uk/objects/uuid:fd46594d-98d6-4f8a-a6ab-eb5ee74ba7f3.
Повний текст джерелаSolcan, Nicolae Claudiu. "Biochemical and biophysical studies of the prokaryotic proton dependent oligopeptide transporters." Thesis, University of Oxford, 2013. http://ora.ox.ac.uk/objects/uuid:5ad900fb-a949-4bac-b69a-f585b44a8382.
Повний текст джерелаSlater, Craig Stephen. "Studies of photoinduced molecular dynamics using a fast imaging sensor." Thesis, University of Oxford, 2013. http://ora.ox.ac.uk/objects/uuid:24b6edce-9bd0-4729-97d6-4de959618cb0.
Повний текст джерелаIrwin, Mark Robert Floyd. "The synthesis and characterisation of metal complexes containing chemically reduced bipyridyl ligand systems." Thesis, University of Oxford, 2013. http://ora.ox.ac.uk/objects/uuid:44dd8d43-01cf-4a2a-ab66-c7cab1d9201f.
Повний текст джерелаUnsal, Emre. "Integrated Real Time Studies to Track all Physical and Chemical Changes in Polyimide Film Processing From Casting to Imidization." University of Akron / OhioLINK, 2013. http://rave.ohiolink.edu/etdc/view?acc_num=akron1384129535.
Повний текст джерелаMillan, Cabrera Reisel. "Computational study of heterogeneous catalytic systems. Kinetic and structural insights from Density Functional Theory." Doctoral thesis, Universitat Politècnica de València, 2021. http://hdl.handle.net/10251/161934.
Повний текст джерела[CA] En aquest treball estudiem dues reaccions catalítiques rellevants per a la indústria i la localització de l'anió fluorur en la zeolita RTH, sintetitzada al mig fluorur. El capítol 3 és el primer capítol de resultats, on s'estudia la reducció quimioselectiva del nitroestireno en les superfícies Ni(111), Co(111), Cu(111) i Pd(111). El mecanisme generalment acceptat d'aquesta reacció està basat en l'esquema proposat per Haver-hi en 1898, en el qual la reacció pot transcórrer per dues rutes, la directa i la de condensació. En aquest capítol explorem totes dues rutes, i observem que la ruptura dels enllaços N-O i la conseqüent formació d'enllaços metall-O està més afavorida que la formació d'enllaços N-H en les superfícies Ni(111) i Co(111), a causa del caràcter oxofílico de tots dos metalls. Les etapes més lentes involucren la formació d'enllaços N-H. En les superfícies de metalls nobles com Pt(111) i Pd(111) s'observa el comportament contrari. La superfície Cu(111) és un cas intermedi comparat amb els metalls nobles i no nobles. A més, el nitroestireno interactua amb els àtoms de Cu de la superfície sol a través de grup nitre, amb la qual cosa és un candidat ideal per a aconseguir selectivitats prop del 100%. No obstant això, la superfície Cu(111) no és capaç d'activar la molècula d'H2. En aquest sentit, proposem un catalitzador bimetàl·lic basat en Cu, dopat amb un altre metall capaç d'activar a l'H2, com ara el Pd o el Ni. En els capítols 4 i 5 hem estudiat la reducció catalítica selectiva dels òxids de nitrogen (SCR, en anglés) amb amoníac. Usant mètodes de DFT, hem trobat rutes per a l'oxidació de NO a NO2, nitrits i nitrats amb energies d'activació relativament baixes. També, hem trobat que la reducció de Cu2+ a Cu+ requereix la participació simultània de NO i NH3. Posteriorment, hem estudiat la influència del NH3 en aquest sistema amb mètodes de dinàmica molecular. El NH3 interacciona fortament amb el Cu+ de manera que dues molècules d'aquest gas són suficients per a trencar la coordinació del catió Cu+ amb els oxígens de l'anell 6r, i formar el complex lineal [Cu(NH3)2]+. A més, els cations Cu2+ poden ser estabilitzats fora de la xarxa mitjançant la formació del complex tetraamincobre(II). A causa de la presència dels cations Cu+ i Cu2+ coordinats a la xarxa de la zeolita, apareixen bandes a la regió entre 800-1000 cm-1 de l'espectre infraroig. L'anàlisi de les freqüències IR de diversos models amb Cu+ i Cu2+ coordinats a l'anell 6r, o formant complexos amb amoníac indica que quan els cations Cu+ i Cu2+ estan coordinats als oxígens de l'anell 6r apareixen vibracions entre 830 i 960 cm-1. Freqüències en aquesta zona també s'obtenen en els casos en què NO, NO2, O2 i combinacions de dues d'ells estan adsorbidos en Cu+ i Cu2+. No obstant això, quan els cations Cu+ i Cu2+ estan fora de l'anell (no hi ha enllaços entre els cations de coure i els oxígens de l'anell 6r) no s'obtenen vibracions d'IR en aquesta regió de l'espectre. Aquests resultats indiquen que amb el seguiment de l'espectre IR durant la reacció SCR és possible determinar si els cations Cu+ i Cu2+ estan coordinats o no a l'anell de 6r en les etapes d'oxidació i reducció. Finalment, hem simulat el desplaçament químic de 19F, δiso, en la zeolita sintetitzada RTH. L'anàlisi del δiso dels diferents models utilitzats ens ha permés reconéixer la simetria del material sintetitzat, el qual pertany al grup espacial P1 i la nova cel·la unitat ha sigut confirmada experimentalment per difracció de raigs X. Finalment, hem assignat el senyal experimental que apareix en l'espectre de 19F a -67.2 ppm, al F- localitzat en un lloc T2, el qual és al seu torn la posició més estable. A més, el senyal a -71.8 ppm s'ha assignat a l'anió F- localitzat en un lloc T4.
[EN] In this work, we have studied two heterogeneous catalytic reactions and the localization of the fluoride anion in the as-made RTH framework, synthesized in fluoride medium. The first results, included in chapter 3, correspond to the chemoselective reduction of nitrostyrene on different metal surfaces, i.e, Ni(111), Co(111), Cu(111) and Pd(111). Until very recently, the reduction of the nitro group was explained on the basis of the general mechanism proposed by Haber in 1898 where the reaction can follow two routes, the direct and condensation route. We have explored the relevant elementary steps of both routes and found that because of the oxophilic nature of Ni and Co, the steps involving the dissociation of N-O bonds and formation of metal-O bonds are significantly favored compared with the other steps on both metal surfaces. In addition, the most demanding steps in terms of energy involve the formation of N-H bonds. These findings are in contrast to those of noble metals such as Pt and Pd, where the opposite behavior is observed. The behavior of Cu(111) lies in between the aforementioned cases, and also no chemical bonds between the carbon atoms of the aromatic ring of nitrostyrene and the Cu(111) surface is formed. For this reason, it might be an ideal candidate to achieve nearly 100 % selectivity. However, the Cu(111) surface does not seem to activate the H2 molecule. In this regard, we propose a bimetallic Cu-based catalyst whose surface is doped with atoms of a H2-activating metal, such as Ni or Pd. On another matter, we have also investigated the selective catalytic reduction of nitrogen oxides (SCR-NOx) and the main results are presented in the following two chapters, 4 and 5. By using static DFT methods, we found pathways for the oxidation of NO to NO2, nitrites and nitrates with relatively low activation energies. We also found, in agreement with experimental reports, that the reduction of Cu2+ to Cu+ requires the simultaneous participation of NO and NH3. Later, molecular dynamics simulations allowed us to assess the influence of NH3. The strong interaction of NH3 with the Cu+ cation is evidenced by its ability to detach Cu+ from the zeolite framework and form the mobile linear complex [Cu(NH3)2]+. Cu+ is no longer coordinated to the zeolite framework in the presence of two NH3 molecules. This observation and the fact that the T-O-T vibrations of the framework produce bands in the 800-1000 cm-1 region of the IR spectrum when perturbed by the coordination of Cu+ and Cu2+ cations, indicate that bands in the 800-1000 cm-1 regions should be observed when both copper cations are bonded to the framework oxygens. Finally, we have also studied NMR properties of the as-made pure silica RTH framework, aiming at locating the compensating fluoride anion. The calculation of the 19F chemical shift in different T sites and comparison with the experimental NMR spectra shows that the as-made RTH belongs to the P-1 space group with 16 Si, 32 O atoms, one fluoride anion and one OSDA cation. These results have been confirmed experimentally by XRD. In addition, we have assigned the experimental signal of 19F at -67.2 ppm to the fluoride anion in a T2 site, which in turn is the most stable location found, and the signal of -71.8 ppm to a fluoride anion sitting in a T4 site.
My acknowledgements to “La Caixa foundation” for the financial support through “La Caixa−Severo Ochoa” International PhD Fellowships (call 2015), to the Spanish Supercomputing Network (RES), to the Centre de Càlcul de la Universitat de València, to the Flemish Supercomputer Center (VSC) of Ghent University for the computational resources and technical support, and to the Spanish Government through the MAT2017-82288-C2-1-P programme
Millan Cabrera, R. (2021). Computational study of heterogeneous catalytic systems. Kinetic and structural insights from Density Functional Theory [Tesis doctoral]. Universitat Politècnica de València. https://doi.org/10.4995/Thesis/10251/161934
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