In the search for a sustainable and environmentally friendly energy source, artificial photosynthesis has been proposed as a promising solution. Using water as a substrate, solar energy can be utilised to store energy in the chemical form of hydrogen fuel. In part of this global scientific effort, this thesis work focuses on enabling molecular dynamics simulations of a particular set of ruthenium centred water oxidation catalysts. The new catalysts show great success because of a binuclear reaction pathway in aqueous solution which makes it very interesting to model and investigate. Utilising quantum mechanical tools, a set of molecular mechanics force field parameters for Ru-involved bonds, angles, torsions, and partial charges was successfully obtained and examined. The work allows future large scale simulation of water oxidation and oxygen evolution in order to gain understanding and improve artificial photosynthesis.
| Identifer | oai:union.ndltd.org:UPSALLA1/oai:DiVA.org:kth-173624 |
| Date | January 2015 |
| Creators | Mårtensson, Daniel |
| Publisher | KTH, Skolan för kemivetenskap (CHE) |
| Source Sets | DiVA Archive at Upsalla University |
| Language | Swedish |
| Detected Language | English |
| Type | Student thesis, info:eu-repo/semantics/bachelorThesis, text |
| Format | application/pdf |
| Rights | info:eu-repo/semantics/openAccess |
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