Water Oxidation on Porphyrines

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dc.contributor.authorandersson, adam
dc.contributor.departmentChalmers tekniska högskola / Institutionen för teknisk fysiksv
dc.contributor.departmentChalmers University of Technology / Department of Applied Physicsen
dc.date.accessioned2019-07-03T13:35:37Z
dc.date.available2019-07-03T13:35:37Z
dc.date.issued2014
dc.description.abstractResearch on electrocatalysts for water oxidation into hydrogen and oxygen is of great importance in order to combat global warming and make sustainable technology more efficient 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 different 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 affects the oxygen evolution reaction (OER) on porphyrines many new challenges were identified. Using ab-initio molecular dynamics with a temperature, configurations were sampled and the configurations 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 diffusion 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.
dc.identifier.urihttps://hdl.handle.net/20.500.12380/211544
dc.language.isoeng
dc.setspec.uppsokPhysicsChemistryMaths
dc.subjectAnnan teknik
dc.subjectGrundläggande vetenskaper
dc.subjectHållbar utveckling
dc.subjectEnergi
dc.subjectInnovation och entreprenörskap (nyttiggörande)
dc.subjectOther Engineering and Technologies
dc.subjectBasic Sciences
dc.subjectSustainable Development
dc.subjectEnergy
dc.subjectInnovation & Entrepreneurship
dc.titleWater Oxidation on Porphyrines
dc.type.degreeExamensarbete för masterexamensv
dc.type.degreeMaster Thesisen
dc.type.uppsokH
local.programmeApplied physics (MPAPP), MSc
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