Next Article in Journal
First Principles Study of the Vibrational and Thermal Properties of Sn-Based Type II Clathrates, CsxSn136 (0 ≤ x ≤ 24) and Rb24Ga24Sn112
Previous Article in Journal
Photocracking Silica: Tuning the Plasmonic Photothermal Degradation of Mesoporous Silica Encapsulating Gold Nanoparticles for Cargo Release
Previous Article in Special Issue
Modeling the Catalyst Activation Step in a Metal–Ligand Radical Mechanism Based Water Oxidation System
Article Menu
Issue 6 (June) cover image

Export Article

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
*
Author to whom correspondence should be addressed.
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)
  |  
PDF [1006 KB, uploaded 12 June 2019]
  |  

Abstract

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
Figures

Figure 1

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

Supplementary material

SciFeed

Share & Cite This Article

MDPI and ACS Style

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.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Inorganics EISSN 2304-6740 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top