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[{"key": "dc.contributor.advisor", "value": "Honkala, Karoliina", "language": "", "element": "contributor", "qualifier": "advisor", "schema": "dc"}, {"key": "dc.contributor.advisor", "value": "Korpelin, Ville", "language": "", "element": "contributor", "qualifier": "advisor", "schema": "dc"}, {"key": "dc.contributor.author", "value": "Ikonen, Rasmus", "language": "", "element": "contributor", "qualifier": "author", "schema": "dc"}, {"key": "dc.date.accessioned", "value": "2023-09-21T06:08:13Z", "language": null, "element": "date", "qualifier": "accessioned", "schema": "dc"}, {"key": "dc.date.available", "value": "2023-09-21T06:08:13Z", "language": null, "element": "date", "qualifier": "available", "schema": "dc"}, {"key": "dc.date.issued", "value": "2023", "language": "", "element": "date", "qualifier": "issued", "schema": "dc"}, {"key": "dc.identifier.uri", "value": "https://jyx.jyu.fi/handle/123456789/89206", "language": null, "element": "identifier", "qualifier": "uri", "schema": "dc"}, {"key": "dc.description.abstract", "value": "Isosynteesill\u00e4 tarkoitetaan katalyyttist\u00e4 prosessia, jossa synteesikaasusta valmistetaan haarautuneita hiilivetyj\u00e4, kuten isobutaania ja isobuteenia. Vaikka kyseinen reaktio on tunnettu jo vuosikymmeni\u00e4, isosynteesin potentiaaliset k\u00e4ytt\u00f6kohteet synteettisten polttoaineiden tuotannossa on her\u00e4tt\u00e4nyt kiinnostuksen uudelleen. Isosynteesin yksityiskohtainen reaktiomekanismi on edelleen tuntematon, ja siksi reaktio tarjoaa kiinnostavan tutkimuskohteen. Isosynteesireaktion katalyyttein\u00e4 toimii siirtym\u00e4metallioksidit, joista tutkituin on zirkoniumdioksidi, eli zirkonia. T\u00e4ss\u00e4 pro gradu tutkielmassa perehdyttiin tarkemmin zirkonian katalyysikemiaan erityisesti isosynteesin kontekstissa. \n\nTutkielman ensimm\u00e4isess\u00e4 osassa perehdyttiin kirjallisuuden kautta isosynteesiin, sit\u00e4 ymp\u00e4r\u00f6iv\u00e4\u00e4n synteesikaasun kemiaan, sek\u00e4 isosynteesiss\u00e4 katalyyttein\u00e4 toimiviin metallioksideihin ja niiden ominaisuuksiin. Toinen osa k\u00e4sitt\u00e4\u00e4 laskennallisen tutkimuksen, jossa tiheysfunktionaaliteoriaan (DFT) pohjautuvien laskujen avulla tutkittiin isosynteesin ensimm\u00e4isi\u00e4 alkeisaskeleita askelmaisella m-ZrO2-pinnalla. Tarkemmin reaktioverkostoa tutkitaan vedyn dissosiatiivisesta adsorptiosta aina ensimm\u00e4isen hiili-hiili-sidoksen muodostumiseen. \n\nTutkimuksessa pyrittiin tunnistamaan ne alkeisaskeleet, jotka johtavat C\u2014C sidoksen muodostumiseen m-ZrO2-pinnalla, ja m\u00e4\u00e4ritt\u00e4m\u00e4\u00e4n n\u00e4ille askeleille reaktio- ja aktivaatioenergiat. Aktivaatioenergioiden m\u00e4\u00e4ritt\u00e4mist\u00e4 varten alkeisaskeleille etsittiin siirtym\u00e4tiloja NEB-menetelm\u00e4ll\u00e4. Lis\u00e4ksi projektissa hy\u00f6dynnettiin Ab initio molekyylidynamiikkaa, jolla simuloitiin ajan funktiona synteesikaasun k\u00e4ytt\u00e4ytymist\u00e4 m-ZrO2-pinnalla. Tutkituista reaktioaskelista C\u2014O sidoksen katkeamiselle m\u00e4\u00e4ritettiin korkein aktivaatioenergia, kun taas C\u2014C sidoksen muodostumisen havaittiin etenev\u00e4n l\u00e4hes ilman reaktiovallia. etenev\u00e4n l\u00e4hes ilman reaktiovallia.", "language": "fi", "element": "description", "qualifier": "abstract", "schema": "dc"}, {"key": "dc.description.provenance", "value": "Submitted by Paivi Vuorio (paelvuor@jyu.fi) on 2023-09-21T06:08:13Z\nNo. of bitstreams: 0", "language": "en", "element": "description", "qualifier": "provenance", "schema": "dc"}, {"key": "dc.description.provenance", "value": "Made available in DSpace on 2023-09-21T06:08:13Z (GMT). No. of bitstreams: 0\n Previous issue date: 2023", "language": "en", "element": "description", "qualifier": "provenance", "schema": "dc"}, {"key": "dc.format.extent", "value": "101", "language": "", "element": "format", "qualifier": "extent", "schema": "dc"}, {"key": "dc.language.iso", "value": "eng", "language": null, "element": "language", "qualifier": "iso", "schema": "dc"}, {"key": "dc.rights", "value": "In Copyright", "language": null, "element": "rights", "qualifier": null, "schema": "dc"}, {"key": "dc.subject.other", "value": "isosynthesis", "language": "", "element": "subject", "qualifier": "other", "schema": "dc"}, {"key": "dc.title", "value": "Exploring the chemistry of syngas on a m-ZrO2 surface with computational methods", "language": "", "element": "title", "qualifier": null, "schema": "dc"}, {"key": "dc.type", "value": "master thesis", "language": null, "element": "type", "qualifier": null, "schema": "dc"}, {"key": "dc.identifier.urn", "value": "URN:NBN:fi:jyu-202309215215", "language": "", "element": "identifier", "qualifier": "urn", "schema": "dc"}, {"key": "dc.type.ontasot", "value": "Master\u2019s thesis", "language": "en", "element": "type", "qualifier": "ontasot", "schema": "dc"}, {"key": "dc.type.ontasot", "value": "Pro gradu -tutkielma", "language": "fi", "element": "type", "qualifier": "ontasot", "schema": "dc"}, {"key": "dc.contributor.faculty", "value": "Matemaattis-luonnontieteellinen tiedekunta", "language": "fi", "element": "contributor", "qualifier": "faculty", "schema": "dc"}, {"key": "dc.contributor.faculty", "value": "Faculty of Sciences", "language": "en", "element": "contributor", "qualifier": "faculty", "schema": "dc"}, {"key": "dc.contributor.department", "value": "Kemian laitos", "language": "fi", "element": "contributor", "qualifier": "department", "schema": "dc"}, {"key": "dc.contributor.department", "value": "Department of Chemistry", "language": "en", "element": "contributor", "qualifier": "department", "schema": "dc"}, {"key": "dc.contributor.organization", "value": "Jyv\u00e4skyl\u00e4n yliopisto", "language": "fi", "element": "contributor", "qualifier": "organization", "schema": "dc"}, {"key": "dc.contributor.organization", "value": "University of Jyv\u00e4skyl\u00e4", "language": "en", "element": "contributor", "qualifier": "organization", "schema": "dc"}, {"key": "dc.subject.discipline", "value": "Fysikaalinen kemia", "language": "fi", "element": "subject", "qualifier": "discipline", "schema": "dc"}, {"key": "dc.subject.discipline", "value": "Physical Chemistry", "language": "en", "element": "subject", "qualifier": "discipline", "schema": "dc"}, {"key": "yvv.contractresearch.funding", "value": "0", "language": "", "element": "contractresearch", "qualifier": "funding", "schema": "yvv"}, {"key": "dc.type.coar", "value": "http://purl.org/coar/resource_type/c_bdcc", "language": null, "element": "type", "qualifier": "coar", "schema": "dc"}, {"key": "dc.rights.copyright", "value": "\u00a9 The Author(s)", "language": null, "element": "rights", "qualifier": "copyright", "schema": "dc"}, {"key": "dc.rights.accesslevel", "value": "openAccess", "language": null, "element": "rights", "qualifier": "accesslevel", "schema": "dc"}, {"key": "dc.type.publication", "value": "masterThesis", "language": null, "element": "type", "qualifier": "publication", "schema": "dc"}, {"key": "dc.subject.oppiainekoodi", "value": "4032", "language": "", "element": "subject", "qualifier": "oppiainekoodi", "schema": "dc"}, {"key": "dc.subject.yso", "value": "laskennallinen kemia", "language": null, "element": "subject", "qualifier": "yso", "schema": "dc"}, {"key": "dc.subject.yso", "value": "katalyysi", "language": null, "element": "subject", "qualifier": "yso", "schema": "dc"}, {"key": "dc.subject.yso", "value": "molekyylidynamiikka", "language": null, "element": "subject", "qualifier": "yso", "schema": "dc"}, {"key": "dc.subject.yso", "value": "pintakemia", "language": null, "element": "subject", "qualifier": "yso", "schema": "dc"}, {"key": "dc.subject.yso", "value": "tiheysfunktionaaliteoria", "language": null, "element": "subject", "qualifier": "yso", "schema": "dc"}, {"key": "dc.subject.yso", "value": "zirkoniumoksidi", "language": null, "element": "subject", "qualifier": "yso", "schema": "dc"}, {"key": "dc.subject.yso", "value": "computational chemistry", "language": null, "element": "subject", "qualifier": "yso", "schema": "dc"}, {"key": "dc.subject.yso", "value": "catalysis", "language": null, "element": "subject", "qualifier": "yso", "schema": "dc"}, {"key": "dc.subject.yso", "value": "molecular dynamics", "language": null, "element": "subject", "qualifier": "yso", "schema": "dc"}, {"key": "dc.subject.yso", "value": "surface chemistry", "language": null, "element": "subject", "qualifier": "yso", "schema": "dc"}, {"key": "dc.subject.yso", "value": "density functional theory", "language": null, "element": "subject", "qualifier": "yso", "schema": "dc"}, {"key": "dc.subject.yso", "value": "zirconium dioxide", "language": null, "element": "subject", "qualifier": "yso", "schema": "dc"}, {"key": "dc.rights.url", "value": "https://rightsstatements.org/page/InC/1.0/", "language": null, "element": "rights", "qualifier": "url", "schema": "dc"}]
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