In English

Water Oxidation on Porphyrines

adam andersson
Göteborg : Chalmers tekniska högskola, 2014. 43 s.
[Examensarbete på avancerad nivå]

Research on electrocatalysts for water oxidation into hydrogen and oxygen is of great importance in order to combat global warming and make sustainable technology more e- cient and economically viable. This thesis studies water oxidation on a cobalt-porphyrine catalyst with density functional theory (DFT), using the Quantum ESPRESSO software. Reaction energies for the two di erent porphyrines: the porphyrine and the hangmanporphyrine in vacuum were calculated and found to be in agreement with previous results. After addressing the question of how water a ects the oxygen evolution reaction (OER) on porphyrines many new challenges were identi ed. Using ab-initio molecular dynamics with a temperature, con gurations were sampled and the con gurations of minimum energy were found. This resulted in an unexpected reaction energy landscape. The properties of the water in this model were further investigated by studying the di usion and radial distribution function of bulk water. It turns out that water in this model is more mobile than expected and appears to be in a liquid phase even at a temperature of 50K. The unexpected energy landscape is attributed to the water model due to it's unphysical behaviour.

Nyckelord: DFT, Porphyrines, Water oxidation, OER

Publikationen registrerades 2015-01-27.

CPL ID: 211544

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