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Teoretisk undersökning av en vattenoxidationskatalysator med användning i artificiell          fotosyntes
KTH, School of Chemical Science and Engineering (CHE).
2015 (Swedish)Independent thesis Advanced level (degree of Master (Two Years)), 20 credits / 30 HE creditsStudent thesisAlternative title
Theoretical investigations of a water oxidation catalyst for utility in artifcial photosynthesis (English)
Abstract [en]

Water oxidation is the oxidative half-reaction of artificial photosynthesis. Realisation of effective artificial photosynthesis could present a novel method for solar energy acquisition and storage. In this thesis the first reported mononuclear ruthenium based water oxidation catalyst following second order kinetics has been theoretically investigated. Modifications to the catalyst had been reported to lead to reaction kinetics of first order. An explanation was sought by modelling and investigating multiple hypotheses. Although no conclusive explanation was found, the results indicate that the reason may be in part due to an increased propensity of the complex to undergo a competing first order rate mechanism.

Abstract [sv]

Vattenoxidationsreaktionen är den oxidativa halvreaktionen i artificiell fotosyntes. Förverkligandet av artificiell fotosyntes kan leda till nya metoder för att alstra och förvara solenergi. Den här avhandlingen behandlar en teoretisk studie av den första mononukleära rutenium-baserade vattenoxidationskatalysatorn som följer andra-ordningens kinetik. Förändringar av molekylen har setts leda till en kinetik av första ordningen och en förklaring söktes genom att flertalet hypoteser testades med modellering. Någon entydig förklaring återfanns ej, men resultaten tyder på att förklaringen delvis kan ligga i en ökad benägenhet hos katalysatorn att reagera via en konkurrerande första ordningens reaktion.

Place, publisher, year, edition, pages
2015. , 28 p.
Keyword [en]
Water, oxidation, ruthenium, catalyst, artificial, photosynthesis, modelling, dft, solar, energy, fuel, kinetics.
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:kth:diva-170734OAI: oai:DiVA.org:kth-170734DiVA: diva2:850144
Available from: 2015-09-01 Created: 2015-07-03 Last updated: 2015-09-01Bibliographically approved

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