Explorations of water oxidation catalysis in explicit solvent

Leiden Repository

Explorations of water oxidation catalysis in explicit solvent

Type: Doctoral Thesis
Title: Explorations of water oxidation catalysis in explicit solvent
Author: Ruiter, J.M. de
Issue Date: 2018-10-30
Keywords: Density functional calculations
Ab-initio molecular dynamics
Homogeneous catalysis
Proton-coupled electron transfer
Water splitting
Abstract: In the search for sustainable energy solutions, the idea of artificial photosynthesis has been proposed as an approach with which to use water and sunlight to produce hydrogen. Key in the development of hydrogen production technologies is the splitting of water using a water oxidation catalyst. In this thesis, the water splitting catalytic process was investigated using a number of different computational techniques. Computationally, the water splitting catalytic process has traditionally been considered statically as a number of snapshots, and in vacuum. The traditional approaches also often include a number of correction factors for the charge carriers in the reaction. But because catalytic processes are dynamic, a novel approach was also developed in this thesis. With this approach, one can examine the dynamic transition from one catalytic intermediate to another, in a fully solvated environment. In optimising water oxidation catalysts it is important to consider the interaction with the surrounding environment, and how this can impact the catalytic reaction. Furthermore, in the new approach all the charge carriers–protons and electrons–are included in a dynamic simulation. These techniques give us a better idea of the things needed in the optimisation of water oxidation catalysts.
Promotor: Supervisor: Groot H.J.M. de Co-Supervisor: Buda F.
Faculty: Faculty of Science
University: Leiden University
Uri: urn:isbn:9789463324120
Handle: http://hdl.handle.net/1887/66669

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