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Modeling the Catalyst Activation Step in a Metal–Ligand Radical Mechanism Based Water Oxidation System
Open AccessArticle

Determination of pKa Values via ab initio Molecular Dynamics and its Application to Transition Metal-Based Water Oxidation Catalysts

Department of Chemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zurich, Switzerland
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Inorganics 2019, 7(6), 73; https://doi.org/10.3390/inorganics7060073
Received: 11 May 2019 / Revised: 31 May 2019 / Accepted: 6 June 2019 / Published: 12 June 2019
(This article belongs to the Special Issue Recent Advances in Water Oxidation Catalysis)
The p K a values are important for the in-depth elucidation of catalytic processes, the computational determination of which has been challenging. The first simulation protocols employing ab initio molecular dynamics simulations to calculate p K a values appeared almost two decades ago. Since then several slightly different methods have been proposed. We compare the performance of various evaluation methods in order to determine the most reliable protocol when it comes to simulate p K a values of transition metal-based complexes, such as the here investigated Ru-based water oxidation catalysts. The latter are of high interest for sustainable solar-light driven water splitting, and understanding of the underlying reaction mechanism is crucial for their further development. View Full-Text
Keywords: bluemoon; ab initio molecular dynamics; pKa; density functional theory; water splitting bluemoon; ab initio molecular dynamics; pKa; density functional theory; water splitting
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Schilling, M.; Luber, S. Determination of pKa Values via ab initio Molecular Dynamics and its Application to Transition Metal-Based Water Oxidation Catalysts. Inorganics 2019, 7, 73.

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