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In Silico Investigation and Design of Bio-inspired Catalysts for Water Splitting

Applicant Luber Sandra
Number 170667
Funding scheme SNSF Professorships
Research institution Institut für Chemie Universität Zürich
Institution of higher education University of Zurich - ZH
Main discipline Physical Chemistry
Start/End 01.03.2017 - 28.02.2021
Approved amount 1'599'556.00
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Keywords (8)

computational catalysis; homogeneous catalysis; ab initio molecular dynamics; density functional theory; artificial water oxidation; theoretical spectroscopy; water splitting; catalyst design

Lay Summary (German)

Lead
Eine der grössten und dringendsten Herausforderungen unseres Jahrhunderts ist der steigende Energiebedarf und globaler Klimawandel. Auf Sonnenlicht basierte Wasserspaltung ist dafür eine vielversprechende und umweltfreundliche Lösung. Die Wasseroxidation ist trotz intensiver Forschung momentan noch einer der hauptlimitierenden Faktoren für effiziente photokatalytische Wasserspaltung.
Lay summary

Akkurate und effiziente Simulationen sind essentiell für eine gründliche Untersuchung der Wasseroxidation und dem Design neuer Katalysatoren. Beruhend auf hochmodernen Computermethoden sind die Ziele diese Projektes (i) die Untersuchung und Entdeckung neuer (biomimetischer) Wasseroxidationskatalysatoren, (ii) Herleitung von Designrichtlinien für effiziente Wasserspaltung und (iii) Entwicklung von theoretischen Methoden für Katalyse, Spektroskopie und Strukturbestimmung in enger Zusammenarbeit mit experimentellen Gruppen. 

Die Ergebnisse werden die Forschung auf dem Gebiet der photokatalytischen Wasserspaltung merklich voranbringen. Darüber hinaus werden die gewonnenen Erkenntnisse und entwickelten Methoden generell für das chemische Verständnis und die Modellierung von hohem Interesse sein. 

 

 

 

Direct link to Lay Summary Last update: 28.02.2017

Responsible applicant and co-applicants

Employees

Publications

Publication
Advancing Computational Approaches for Study and Design in Catalysis
Luber Sandra (2018), Advancing Computational Approaches for Study and Design in Catalysis, in CHIMIA International Journal for Chemistry, 72(7), 508-513.
Dynamic ab initio Methods for Vibrational Spectroscopy
Luber Sandra (2018), Dynamic ab initio Methods for Vibrational Spectroscopy, in CHIMIA International Journal for Chemistry, 72(5), 328-332.
{Co4O4} and {CoxNi4−xO4} Cubane Water Oxidation Catalysts as Surface Cut-Outs of Cobalt Oxides
Fangyuan Song, More Rene, Schilling Mauro, Smolentsev Grigory, Azzaroli Nicolo, Fox Thomas, Luber Sandra, Patzke Greta R. (2017), {Co4O4} and {CoxNi4−xO4} Cubane Water Oxidation Catalysts as Surface Cut-Outs of Cobalt Oxides, in J. Am. Chem. Soc., 139, 14198.
Discovery of Open Cubane Core Structures for Biomimetic LnCo3(OR)4 Water Oxidation Catalysts
Schilling Mauro, Hodel Florian, Luber Sandra (2017), Discovery of Open Cubane Core Structures for Biomimetic LnCo3(OR)4 Water Oxidation Catalysts, in ChemSusChem, 10, 4561.
Ru water oxidation catalysts based on py5 ligands
Gil-Sepulcre Macros, Boehler Michael, Schilling Mauro, Bozoglian Fernando, Bachmann Cyril, Scherrer Dominik, Fox Thomas, Spingler Bernhard, Gimbert-Surinach Carolina, Alberto Roger, Bofill Roger, Sala Xavier, Luber Sandra, Richmond Craig J., Llobet Antonio (2017), Ru water oxidation catalysts based on py5 ligands, in ChemSusChem, 10, 4517.

Collaboration

Group / person Country
Types of collaboration
Prof. Athina Zouni, HU Berlin Germany (Europe)
- Publication
Dr. Grigory Smolentsev, Paul Scherrer Institute Switzerland (Europe)
- in-depth/constructive exchanges on approaches, methods or results
- Publication
Prof. Dr. Greta R. Patzke, University of Zurich Switzerland (Europe)
- in-depth/constructive exchanges on approaches, methods or results
- Publication
Prof. Holger Dau, FU Berlin Germany (Europe)
- Publication
Prof. Dr. Ali Alavi, MPI Stuttgart/University of Cambridge Germany (Europe)
- in-depth/constructive exchanges on approaches, methods or results
- Publication

Scientific events

Active participation

Title Type of contribution Title of article or contribution Date Place Persons involved
SACC - SCS Spring Meeting Poster Water Oxidation Catalysis – Elucidating the Reaction Mechanism 14.02.2019 Geneva, Switzerland Schilling Mauro; Luber Sandra;
Theoretical chemistry sem- inar Individual talk Recent advances in spectroscopy and catalysis 22.01.2019 Marburg, Germany Luber Sandra;
Colloquium of the Wilhelm Ostwald Institute Individual talk Advanced computational methods for spectroscopy and catalysis 21.01.2019 Leipzig, Germany Luber Sandra;
CHAINS conference Talk given at a conference Advanced ab initio simulations for study and design of solar light-driven water splitting 05.12.2018 Eindhoven, Netherlands Luber Sandra;
Seminar of the MPI for solid state research Individual talk Advanced computational approaches for spectroscopy and catalysis in the condensed phase 23.10.2018 Stuttgart, Germany Luber Sandra;
PISACMS 2018, Sorbonne University Poster Cobalt(II)-Based Water Oxidation Catalysis – Elucidating the Reaction Mechanism and the Crucial Role of the Solvent Environment 26.09.2018 Paris, France Luber Sandra; Schilling Mauro;
SCS Fall Meeting Poster Understanding Artificial Water Splitting - In Silico Study and Design of Water Oxidation Catalysts 07.09.2018 Lausanne, Switzerland Schilling Mauro; Luber Sandra;
Quantum Bio Inorganic chemistry IV conference Talk given at a conference Advanced computational approaches for study and design of artificial water splitting 04.09.2018 Bath, Great Britain and Northern Ireland Luber Sandra;
LightChEC Summer school 2018 Poster Theoretical study on water oxidation mechanisms 19.08.2018 Les Diablerets, Switzerland Luber Sandra; Schilling Mauro;
LightChEC Summer School Poster Elucidating the structure and dynamics of depleted photosystem II 19.08.2018 Les Diablerets, Switzerland Luber Sandra; Rempfer Katharina;
Platform for Advanced Scientific Computing Conference Talk given at a conference From computational spectroscopy to artificial water splitting 04.07.2018 Basel, Switzerland Luber Sandra;
PASC Conference Poster The Crucial Role of the Hydrogen Bonding Network in Co-Based Water Oxidation Catalysis 02.07.2018 Basel, Switzerland Luber Sandra; Schilling Mauro;
C4 Workshop Poster Understanding Artificial Water Splitting - In Silico Study and Design of Water Oxidation Catalysts 04.06.2018 Rueschlikon, Switzerland Schilling Mauro; Luber Sandra;
SFB colloquium Individual talk Advanced ab initio simulations for spectroscopy and artificial water splitting 28.05.2018 Berlin, Germany Luber Sandra;
Werner Lecture, Spring Meeting of the Swiss Chemical Society Talk given at a conference Advanced computational approaches for bio-inspired water splitting 06.04.2018 Neuchatel, Switzerland Luber Sandra;
Meeting of the Swiss association of computational chemists Talk given at a conference Vibrational spectroscopy for the condensed phase 07.02.2018 Berne, Switzerland Luber Sandra;
Symposium "Materials Design" Individual talk Designing materials for solar light-driven water splitting 05.12.2017 Stuttgart, Germany Luber Sandra;
Seminar Center for Nanosystems Chemistry, University of Würzburg Talk given at a conference From computational spectroscopy to solar light-driven water splitting 01.12.2017 Wuerzburg, Germany Luber Sandra;
LightCheC Symposium Poster In-depth study of Ru-based water oxidation catalysts and the influence of a small ligand variation. 10.11.2017 Zurich, Switzerland Schilling Mauro;
LightCheC Symposium Poster Discovery of Open Cubane-Core Structures for Biomimetic {LnCo3(OR)4} Water Oxidation Catalysts 10.11.2017 Zurich, Switzerland Schilling Mauro;
LightChEC Science Seminar Individual talk Elucidating water splitting catalysis by means of computational methods 26.10.2017 Zuerich, Switzerland Luber Sandra;
Summer School “Electronic Structure and Spectroscopy of Transition Metal Complexes" Poster Discovery of Open Cubane-Core Structures for Biomimetic {LnCo3(OR)4} Water Oxidation Catalysts 03.09.2017 Gelsenkirchen, Germany Schilling Mauro;
The Chemical Bonds at the 21st Century Poster Discovery of Open Cubane-Core Structures for Biomimetic {LnCo3(OR)4} Water Oxidation Catalysts 02.09.2017 Aachen, Germany Schilling Mauro;
The Chemical Bonds at the 21st Century Poster In-depth study of Ru-based water oxidation catalysts and the influence of a small ligand variation 02.09.2017 Aachen, Germany Schilling Mauro;
Symposium for theoretical chemistry Talk given at a conference Recent advances in theoretical vibrational spectroscopy and catalysis 23.08.2017 Basel, Switzerland Luber Sandra;
53rd Symposium on Theoretical Chemistry 2017 Poster In-depth study of Ru-based water oxidation catalysts and the influence of a small ligand variation 21.08.2017 Basel, Switzerland Schilling Mauro;
53rd Symposium on Theoretical Chemistry 2017, Basel, Switzerland, Poster Discovery of Open Cubane-Core Structures for Biomimetic {LnCo3(OR)4} Water Oxidation Catalysts 21.08.2017 Basel, Switzerland Schilling Mauro;
Inorganic Chemistry Seminar Individual talk Exploring static and dynamic ab initio methods for spectroscopy and catalysis 24.07.2017 Munich, Germany Luber Sandra;
International Conference and Exhibition on Materials Science and Chemistry Talk given at a conference Strategies for materials development in the field of solar light-driven water splitting 20.07.2017 Berlin, Germany Luber Sandra;
International Conference on Electrochemistry Talk given at a conference Exploring ionic liquids and water splitting catalysis via high-performance ab initio molecular dynamics 18.07.2017 Berlin, Germany Luber Sandra;
Theoretical Chemistry Seminar Individual talk Recent advances in theoretical vibrational spectroscopy and catalysis 29.06.2017 Bonn, Germany Luber Sandra;
Platform for Advanced Scientific Computing Platform Conference Talk given at a conference ature-inspired water splitting for sustainable hydrogen production 27.06.2017 Lugano, Switzerland Luber Sandra;
Symposium for theoretical physics Individual talk omputational study and design of bio-inspired systems for solar light-driven water splitting 28.03.2017 Freiburg, Germany Luber Sandra;


Communication with the public

Communication Title Media Place Year
Media relations: print media, online media Simulations for a better future International 2018
Media relations: print media, online media USING SUNLIGHT TO PRODUCE ENERGY FROM WATER International 2017

Awards

Title Year
Werner Prize of the Swiss chemical society 2018
Hans G. A. Hellmann Award of Arbeitsgemeinschaft Theoretische Chemie for outstanding research in theoretical chemistry (established in 1999; first female scientist awarded) 2017
Robin Hochstrasser Young Investigator Award for outstanding research in chemical physics (first woman awarded) 2017

Abstract

Artificial photocatalytic water splitting is a promising way for sustainable production of molecular hydrogen, which is of great interest for efficient energy storage and conversion. Despite intense research efforts, a high-performance solar-light driven water splitting system is still highly sought for. I propose to develop and apply powerful, smart computational methods for the analysis and design of bio-inspired molecular catalysts for homogeneous photocatalytic water splitting with emphasis on the water oxidation part. In-depth analysis and characterisation of the catalysts will be performed using innovative accurate and dynamic approaches as well as fast tailor-made spectroscopic methods. Moreover, novel efficient water splitting catalysts will be derived in silico based on intelligent design. This comprehensive computational approach will greatly enhance the field of molecular catalysis as well as chemical knowledge and design in general.
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