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[{"key": "dc.contributor.advisor", "value": "Honkala Karoliina", "language": null, "element": "contributor", "qualifier": "advisor", "schema": "dc"}, {"key": "dc.contributor.advisor", "value": "Bazhenov Andrey", "language": null, "element": "contributor", "qualifier": "advisor", "schema": "dc"}, {"key": "dc.contributor.author", "value": "S\u00e4\u00e4ksvuori, Juuso", "language": null, "element": "contributor", "qualifier": "author", "schema": "dc"}, {"key": "dc.date.accessioned", "value": "2017-06-19T08:07:45Z", "language": null, "element": "date", "qualifier": "accessioned", "schema": "dc"}, {"key": "dc.date.available", "value": "2017-06-19T08:07:45Z", "language": null, "element": "date", "qualifier": "available", "schema": "dc"}, {"key": "dc.date.issued", "value": "2017", "language": null, "element": "date", "qualifier": "issued", "schema": "dc"}, {"key": "dc.identifier.other", "value": "oai:jykdok.linneanet.fi:1703882", "language": null, "element": "identifier", "qualifier": "other", "schema": "dc"}, {"key": "dc.identifier.uri", "value": "https://jyx.jyu.fi/handle/123456789/54551", "language": null, "element": "identifier", "qualifier": "uri", "schema": "dc"}, {"key": "dc.description.abstract", "value": "Tutkielmassa k\u00e4yd\u00e4\u00e4n lyhyesti l\u00e4pi laskennallisen kemian historiaa ja kuinka se on muodostanut suuren roolin tutkimuksissa. Lyhyt katsaus katalyysien historiaan tarjoaa lukijalle mahdollisuuden tarkastella kuinka nykyp\u00e4iv\u00e4n teknologiaan on p\u00e4\u00e4sty, ja mist\u00e4 kaikki alkoivat. Ilman katalyysi\u00e4 ihmiskunta olisi edelleen hevosten p\u00e4\u00e4ll\u00e4 maaseudulla, joten on olennaista tiet\u00e4\u00e4 millaisilla menetelmill\u00e4 ja kuinka ihmiskunta on kehittynyt nykyp\u00e4iv\u00e4n teknologiaan pohjautuvaan yhteiskuntaan. Historiallisen katsauksen ohella tutkielmassa perehdyt\u00e4\u00e4n heterogeeniseen katalyysireaktioon, joista vesikaasun siirtoreaktio (WGS) on tarkastelun kohteena. WGS-reaktiota sovelletaan hyvin laajasti teollisissa proseseissa, kuten ammoniakkisynteesiss\u00e4 ja reformointireaktioissa.WGS-reaktion tarkkaa reaktiomekanismia ei tunneta, joten tutkielmassa esitell\u00e4\u00e4n kolme yleisesti hyv\u00e4ksytty\u00e4 mekanismia: hapetus- ja pelkistys-, karboksyyli- ja formiaattimekanismit. N\u00e4ist\u00e4 kolmesta mekanismista keskityttiin formiaattimekanismiin, jonka todettiin l\u00f6ytyv\u00e4n erikoisty\u00f6n ohjaajan kokeellisen kollaboraattorini Leon Lefferts tutkimuksista.\n\nPlatina- ja rodiumpinnat voivat j\u00e4rjesty\u00e4 eri rakenteisiin, joista tutkielmassa tarkasteltiin (111)-, (110)-, (100). ja (211)-pintoja. WGS-reaktio m\u00e4\u00e4ritettiin laskennallisesti k\u00e4ytt\u00e4m\u00e4ll\u00e4 tiheysfunktionaaliteoriaa, ja ASE-ymp\u00e4rist\u00f6\u00e4. Substraattien adsorptioiden m\u00e4\u00e4ritysten ohella, m\u00e4\u00e4ritettiin my\u00f6s transitiometallipintojen elektroniset ominaisuudet d-vy\u00f6keskuksen energioiden avulla. M\u00e4\u00e4ritettyj\u00e4 sitoutumisenergiat m\u00e4\u00e4ritettiin d-vy\u00f6keskuksen energian funktiona, jonka avulla tarkasteltiin tuloksia. Etenkin Pt(211)-pinnan tapauksessa havaittiin, ett\u00e4 energiavalli transitiotilaan oli suhteellisen korkea, mik\u00e4 heijastaa siihen, ett\u00e4 laskennassa on tapahtunut virhe. Muiden pintojen tapauksessa havaittiin, ett\u00e4 Pt(111)-pinta omaa pienimm\u00e4n energiavallin, ja t\u00e4ten se on tutkituista pinnoista energeettisesti edullisin WGS-reaktiota varten. Transitiometallien elektronisten ominaisuuksia tarkasteltiin, ja niiden sek\u00e4 tulosten perusteella havaittiin, ett\u00e4 rodiumpinnoille formiaatti sitoutuu energeettisesti edullisimmin, mik\u00e4 oli ennustettavissa\nd-vy\u00f6teorian pohjalta. Formiaatin havaittiin sitoutuvan voimakkaiten (110)- ja\n(211)-pinnoille, joiden koordinaationumero oli pienin (seitsem\u00e4n), mik\u00e4 oli my\u00f6s ennustettavissa d-vy\u00f6teorian pohjalta. Erikoisty\u00f6 p\u00e4\u00e4tettiin jatkotutkimusten tarkasteluun, miss\u00e4 keskityttiin formiaatti- ja karboksyylimekanismien rajoittavien askelien m\u00e4\u00e4ritykseen.", "language": "fi", "element": "description", "qualifier": "abstract", "schema": "dc"}, {"key": "dc.description.provenance", "value": "Submitted using Plone Publishing form by Juuso S\u00e4\u00e4ksvuori (jusaaksv) on 2017-06-19 08:07:45.008248. Form: Pro gradu -lomake (https://kirjasto.jyu.fi/julkaisut/julkaisulomakkeet/pro-gradu-lomake). JyX data: [jyx_publishing-allowed (fi) =True]", "language": "en", "element": "description", "qualifier": "provenance", "schema": "dc"}, {"key": "dc.description.provenance", "value": "Submitted by jyx lomake-julkaisija (jyx-julkaisija.group@korppi.jyu.fi) on 2017-06-19T08:07:45Z\nNo. of bitstreams: 2\nURN:NBN:fi:jyu-201706192938.pdf: 3461868 bytes, checksum: 654f4844380bdc525868a1f7a15e08b2 (MD5)\nlicense.html: 4858 bytes, checksum: ce476ac39cd484a94bc75c024e67a050 (MD5)", "language": "en", "element": "description", "qualifier": "provenance", "schema": "dc"}, {"key": "dc.description.provenance", "value": "Made available in DSpace on 2017-06-19T08:07:45Z (GMT). No. of bitstreams: 2\nURN:NBN:fi:jyu-201706192938.pdf: 3461868 bytes, checksum: 654f4844380bdc525868a1f7a15e08b2 (MD5)\nlicense.html: 4858 bytes, checksum: ce476ac39cd484a94bc75c024e67a050 (MD5)\n Previous issue date: 2017", "language": "en", "element": "description", "qualifier": "provenance", "schema": "dc"}, {"key": "dc.format.extent", "value": "1 verkkoaineisto (160 sivua)", "language": null, "element": "format", "qualifier": "extent", "schema": "dc"}, {"key": "dc.format.mimetype", "value": "application/pdf", "language": null, "element": "format", "qualifier": "mimetype", "schema": "dc"}, {"key": "dc.language.iso", "value": "fin", "language": null, "element": "language", "qualifier": "iso", "schema": "dc"}, {"key": "dc.rights", "value": "In Copyright", "language": "en", "element": "rights", "qualifier": null, "schema": "dc"}, {"key": "dc.subject.other", "value": "rodium", "language": null, "element": "subject", "qualifier": "other", "schema": "dc"}, {"key": "dc.subject.other", "value": "WGS", "language": null, "element": "subject", "qualifier": "other", "schema": "dc"}, {"key": "dc.subject.other", "value": "DFT", "language": null, "element": "subject", "qualifier": "other", "schema": "dc"}, {"key": "dc.title", "value": "Formiaattimolekyylin dissosiaation m\u00e4\u00e4ritys platina- ja rhodiumpinnoilla laskennallisesti", "language": null, "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-201706192938", "language": null, "element": "identifier", "qualifier": "urn", "schema": "dc"}, {"key": "dc.type.ontasot", "value": "Pro gradu -tutkielma", "language": "fi", "element": "type", "qualifier": "ontasot", "schema": "dc"}, {"key": "dc.type.ontasot", "value": "Master\u2019s thesis", "language": "en", "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": "University of Jyv\u00e4skyl\u00e4", "language": "en", "element": "contributor", "qualifier": "organization", "schema": "dc"}, {"key": "dc.contributor.organization", "value": "Jyv\u00e4skyl\u00e4n yliopisto", "language": "fi", "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": "dc.date.updated", "value": "2017-06-19T08:07:46Z", "language": null, "element": "date", "qualifier": "updated", "schema": "dc"}, {"key": "yvv.contractresearch.funding", "value": "0", "language": null, "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.accesslevel", "value": "openAccess", "language": "fi", "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": null, "element": "subject", "qualifier": "oppiainekoodi", "schema": "dc"}, {"key": "dc.subject.yso", "value": "platina", "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": "tiheysfunktionaaliteoria", "language": null, "element": "subject", "qualifier": "yso", "schema": "dc"}, {"key": "dc.format.content", "value": "fulltext", "language": null, "element": "format", "qualifier": "content", "schema": "dc"}, {"key": "dc.rights.url", "value": "https://rightsstatements.org/page/InC/1.0/", "language": null, "element": "rights", "qualifier": "url", "schema": "dc"}, {"key": "dc.type.okm", "value": "G2", "language": null, "element": "type", "qualifier": "okm", "schema": "dc"}]
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