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[{"key": "dc.contributor.advisor", "value": "Melander, Marko", "language": "", "element": "contributor", "qualifier": "advisor", "schema": "dc"}, {"key": "dc.contributor.advisor", "value": "Honkala, Karoliina", "language": "", "element": "contributor", "qualifier": "advisor", "schema": "dc"}, {"key": "dc.contributor.author", "value": "Hirvel\u00e4, Rene", "language": "", "element": "contributor", "qualifier": "author", "schema": "dc"}, {"key": "dc.date.accessioned", "value": "2023-06-14T06:04:54Z", "language": null, "element": "date", "qualifier": "accessioned", "schema": "dc"}, {"key": "dc.date.available", "value": "2023-06-14T06:04:54Z", "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/123456789/87715", "language": null, "element": "identifier", "qualifier": "uri", "schema": "dc"}, {"key": "dc.description.abstract", "value": "Vedyn kehitysreaktio on erityisen t\u00e4rke\u00e4 modernissa elektrokatalyysiss\u00e4. Sill\u00e4 on paljon\nt\u00e4rkeit\u00e4 sovelluskohteita, ja sit\u00e4 onkin tutkittu paljon viime vuosien aikana. Vaikka kyseess\u00e4 onkin t\u00e4rke\u00e4 reaktio, ei sen atomitason k\u00e4ytt\u00e4ytymist\u00e4 ole pystytty t\u00e4ysin ymm\u00e4rt\u00e4m\u00e4\u00e4n. Yksi viimeaikaisista tutkimuskohteita on ollut alkalimetalli-ionien vaikutukset vedyn kehitykseen kulta- ja platinaelektrodeilla. Kokeelliset havainnot ovat osoittaneet, ett\u00e4 eri alkalimetalli-ioneilla on erilainen vaikutus vedyn kehitysreaktion aktiivisuuteen, mutta t\u00e4t\u00e4 ei ole t\u00e4ysin selitetty. Laskennalliset menetelm\u00e4t kuten tiheysfunktionaaliteoria ja tehokkaat tietokoneet tarjoavat tehokkaan mikroskoopin reaktion ymm\u00e4rt\u00e4miseksi. T\u00e4ss\u00e4 Pro Gradu -tutkielmassa hy\u00f6dynnet\u00e4\u00e4n suurkanonista tiheysfunktionaaliteoriaa alkalimetalli-ionien vaikutusten ymm\u00e4rt\u00e4miseksi vedyn kehitykseen kultaelektrodilla. Osoittautuu, ett\u00e4 kationit todella vaikuttavat vedynkehityksen reaktioenergiaan ja aktivaatioenergiaan. Kuitenkin tutkielmassa k\u00e4ytetty malli ei t\u00e4ysin kyennyt\nselitt\u00e4m\u00e4\u00e4n kokeellisia havaintoja, joten mallia on parannettava esimerkiksi ottamalla\nhuomioon dynamiikka, liuottimen uudelleenj\u00e4rjest\u00e4ytyminen tai ei-adiabaattiset efektit,\njoita malli ei sis\u00e4lt\u00e4nyt.", "language": "fi", "element": "description", "qualifier": "abstract", "schema": "dc"}, {"key": "dc.description.abstract", "value": "The hydrogen evolution is an extremely important reaction in modern electrocatalysis. It\nhas many practical applications, such as hydrogen generation, and has been extensively\ninvestigated in the past several years. However, the atomic-scale details remain unclear\nfor this fundamental reaction. One of the recent topics in this field is the effect of alkali\nmetal cations on hydrogen evolution reaction on the gold and platinum electrode. Experi mentally, it has been shown that, in the presence of different alkali metal ions, the activity\nof hydrogen evolution reaction can change notably, but the reason why this occurs is not\nwell understood. Computational tools, such as density functional theory and powerful\ncomputers, have provided a microscope for building this kind of understanding. This\nthesis uses the grand canonical ensemble density functional theory as a computational\ntool to understand the effects of the alkali metal cation on hydrogen evolution on a gold\nelectrode. It was shown that the cations indeed affect to thermodynamics and kinetics of\nthe hydrogen evolution. However, in comparison to experiments, it was shown that the\nmodel used in the thesis could not explain the experiments completely, so the model needs\nto be more, for example, by adding dynamics, reorganization of solvent or nonadiabatic\neffects that were not present in the model.", "language": "en", "element": "description", "qualifier": "abstract", "schema": "dc"}, {"key": "dc.description.provenance", "value": "Submitted by Paivi Vuorio (paelvuor@jyu.fi) on 2023-06-14T06:04:54Z\nNo. of bitstreams: 0", "language": "en", "element": "description", "qualifier": "provenance", "schema": "dc"}, {"key": "dc.description.provenance", "value": "Made available in DSpace on 2023-06-14T06:04:54Z (GMT). No. of bitstreams: 0\n Previous issue date: 2023", "language": "en", "element": "description", "qualifier": "provenance", "schema": "dc"}, {"key": "dc.format.extent", "value": "75", "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": "hydrogen evolution", "language": "", "element": "subject", "qualifier": "other", "schema": "dc"}, {"key": "dc.title", "value": "Alkali metal ion effects to hydrogen evolution on gold surface", "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-202306143783", "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": "fysikaalinen kemia", "language": null, "element": "subject", "qualifier": "yso", "schema": "dc"}, {"key": "dc.subject.yso", "value": "kulta", "language": null, "element": "subject", "qualifier": "yso", "schema": "dc"}, {"key": "dc.subject.yso", "value": "vety", "language": null, "element": "subject", "qualifier": "yso", "schema": "dc"}, {"key": "dc.subject.yso", "value": "ionit", "language": null, "element": "subject", "qualifier": "yso", "schema": "dc"}, {"key": "dc.subject.yso", "value": "reaktiot", "language": null, "element": "subject", "qualifier": "yso", "schema": "dc"}, {"key": "dc.subject.yso", "value": "s\u00e4hk\u00f6kemia", "language": null, "element": "subject", "qualifier": "yso", "schema": "dc"}, {"key": "dc.subject.yso", "value": "elektrokatalyysi", "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": "alkalimetallit", "language": null, "element": "subject", "qualifier": "yso", "schema": "dc"}, {"key": "dc.subject.yso", "value": "kvanttikemia", "language": null, "element": "subject", "qualifier": "yso", "schema": "dc"}, {"key": "dc.subject.yso", "value": "physical chemistry", "language": null, "element": "subject", "qualifier": "yso", "schema": "dc"}, {"key": "dc.subject.yso", "value": "gold", "language": null, "element": "subject", "qualifier": "yso", "schema": "dc"}, {"key": "dc.subject.yso", "value": "hydrogen", "language": null, "element": "subject", "qualifier": "yso", "schema": "dc"}, {"key": "dc.subject.yso", "value": "ions", "language": null, "element": "subject", "qualifier": "yso", "schema": "dc"}, {"key": "dc.subject.yso", "value": "reactions", "language": null, "element": "subject", "qualifier": "yso", "schema": "dc"}, {"key": "dc.subject.yso", "value": "electrochemistry", "language": null, "element": "subject", "qualifier": "yso", "schema": "dc"}, {"key": "dc.subject.yso", "value": "electrocatalysis", "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": "alkali metals", "language": null, "element": "subject", "qualifier": "yso", "schema": "dc"}, {"key": "dc.subject.yso", "value": "quantum chemistry", "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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