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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 - 31.08.2021
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
Explicit solvent effects on (1 1 0) ruthenium oxide surface wettability: Structural, electronic and mechanical properties of rutile RuO2 by means of spin-polarized DFT-MD
Creazzo Fabrizio, Luber Sandra (2021), Explicit solvent effects on (1 1 0) ruthenium oxide surface wettability: Structural, electronic and mechanical properties of rutile RuO2 by means of spin-polarized DFT-MD, in Applied Surface Science, 570, 150993-150993.
Water‐Assisted Chemical Route Towards the Oxygen Evolution Reaction at the Hydrated (110) Ruthenium Oxide Surface: heterogeneous catalysis via DFT‐MD & metadynamics simulations
Creazzo Fabrizio, Luber Sandra (2021), Water‐Assisted Chemical Route Towards the Oxygen Evolution Reaction at the Hydrated (110) Ruthenium Oxide Surface: heterogeneous catalysis via DFT‐MD & metadynamics simulations, in Chemistry – A European Journal, chem.20210-chem.20210.
Fast Estimation of Møller–Plesset Correlation Energies Based on Atomic Contributions
Han R., Luber S. (2021), Fast Estimation of Møller–Plesset Correlation Energies Based on Atomic Contributions, in The Journal of Physical Chemistry Letters, 12(22), 5324-5331.
How ab initio Molecular Dynamics Can Change the Understanding on Transition Metal Catalysed Water Oxidation
Schilling Mauro, Ketkaew Rangsiman, Luber Sandra (2021), How ab initio Molecular Dynamics Can Change the Understanding on Transition Metal Catalysed Water Oxidation, in CHIMIA International Journal for Chemistry, 75(3), 195-201.
Analytic calculation and analysis of atomic polar tensors for molecules and materials using the Gaussian and plane waves approach
Ditler Edward, Kumar Chandan, Luber Sandra (2021), Analytic calculation and analysis of atomic polar tensors for molecules and materials using the Gaussian and plane waves approach, in The Journal of Chemical Physics, 154(10), 104121-104121.
ΔSCF with Subsystem Density Embedding for Efficient Nonadiabatic Molecular Dynamics in Condensed-Phase Systems
Mališ Momir, Luber Sandra (2021), ΔSCF with Subsystem Density Embedding for Efficient Nonadiabatic Molecular Dynamics in Condensed-Phase Systems, in Journal of Chemical Theory and Computation, 17(3), 1653-1661.
A Machine Learning Approach for MP2 Correlation Energies and Its Application to Organic Compounds
Han Ruocheng, Rodríguez-Mayorga Mauricio, Luber Sandra (2021), A Machine Learning Approach for MP2 Correlation Energies and Its Application to Organic Compounds, in Journal of Chemical Theory and Computation, 17(2), 777-790.
Time Domain Simulation of (Resonance) Raman Spectra of Liquids in the Short Time Approximation
Mattiat Johann, Luber Sandra (2021), Time Domain Simulation of (Resonance) Raman Spectra of Liquids in the Short Time Approximation, in Journal of Chemical Theory and Computation, 17(1), 344-356.
Trajectory-based machine learning method and its application to molecular dynamics
Han R., Luber S. (2020), Trajectory-based machine learning method and its application to molecular dynamics, in Molecular Physics, 118(19-20), e1788189-e1788189.
Enhanced Ab Initio Molecular Dynamics Exploration Unveils the Complex Role of Different Intramolecular Bases on the Water Nucleophilic Attack Mechanism
Schilling Mauro, Cunha Richard A., Luber Sandra (2020), Enhanced Ab Initio Molecular Dynamics Exploration Unveils the Complex Role of Different Intramolecular Bases on the Water Nucleophilic Attack Mechanism, in ACS Catalysis, 10(14), 7657-7667.
Trajectory Surface Hopping Nonadiabatic Molecular Dynamics with Kohn–Sham ΔSCF for Condensed-Phase Systems
Mališ Momir, Luber Sandra (2020), Trajectory Surface Hopping Nonadiabatic Molecular Dynamics with Kohn–Sham ΔSCF for Condensed-Phase Systems, in Journal of Chemical Theory and Computation, 16(7), 4071-4086.
Complete active space analysis of a reaction pathway: Investigation of the oxygen–oxygen bond formation
Han Ruocheng, Luber Sandra (2020), Complete active space analysis of a reaction pathway: Investigation of the oxygen–oxygen bond formation, in Journal of Computational Chemistry, 41(17), 1586-1597.
Electrochemically and Photochemically Induced Hydrogen Evolution Catalysis with Cobalt Tetraazamacrocycles Occurs Through Different Pathways
Grau Sergi, Schilling Mauro, Moonshiram Dooshaye, Benet‐Buchholz Jordi, Luber Sandra, Llobet Antoni, Gimbert‐Suriñach Carolina (2020), Electrochemically and Photochemically Induced Hydrogen Evolution Catalysis with Cobalt Tetraazamacrocycles Occurs Through Different Pathways, in ChemSusChem, 13(10), 2745-2752.
Zooming in on the O–O Bond Formation—An Ab Initio Molecular Dynamics Study Applying Enhanced Sampling Techniques
Schilling Mauro, Cunha Richard A., Luber Sandra (2020), Zooming in on the O–O Bond Formation—An Ab Initio Molecular Dynamics Study Applying Enhanced Sampling Techniques, in Journal of Chemical Theory and Computation, 16(4), 2436-2449.
Vibrational (resonance) Raman optical activity with real time time dependent density functional theory
Mattiat Johann, Luber Sandra (2019), Vibrational (resonance) Raman optical activity with real time time dependent density functional theory, in The Journal of Chemical Physics, 151(23), 234110-234110.
Electronic circular dichroism with real time time dependent density functional theory: Propagator formalism and gauge dependence
Mattiat J., Luber S. (2019), Electronic circular dichroism with real time time dependent density functional theory: Propagator formalism and gauge dependence, in Chemical Physics, 527, 110464-110464.
Trendbericht Theoretische Chemie: Schwingungsspektroskopie mit Ab‐initio‐Molekulardynamik
Luber Sandra (2019), Trendbericht Theoretische Chemie: Schwingungsspektroskopie mit Ab‐initio‐Molekulardynamik, in Nachrichten aus der Chemie, 67(11), 61-64.
Investigating the Structure and Dynamics of Apo‐Photosystem II
Han Ruocheng, Rempfer Katharina, Zhang Miao, Dobbek Holger, Zouni Athina, Dau Holger, Luber Sandra (2019), Investigating the Structure and Dynamics of Apo‐Photosystem II, in ChemCatChem, 11(16), 4072-4080.
Determination of pKa Values via ab initio Molecular Dynamics and its Application to Transition Metal-Based Water Oxidation Catalysts
Schilling Mauro, Luber Sandra (2019), Determination of pKa Values via ab initio Molecular Dynamics and its Application to Transition Metal-Based Water Oxidation Catalysts, in Inorganics, 7(6), 73-73.
Mechanistically Driven Control over Cubane Oxo Cluster Catalysts
Song Fangyuan, Al-Ameed Karrar, Schilling Mauro, Fox Thomas, Luber Sandra, Patzke Greta R. (2019), Mechanistically Driven Control over Cubane Oxo Cluster Catalysts, in Journal of the American Chemical Society, 141(22), 8846-8857.
Recent progress in computational exploration and design of functional materials
Luber Sandra (2019), Recent progress in computational exploration and design of functional materials, in Computational Materials Science, 161, 127-134.
Insights into artificial water oxidation—A computational perspective
Schilling Mauro, Luber Sandra (2019), Insights into artificial water oxidation—A computational perspective, Elsevier, SAN DIEGO, 61-114.
Localized molecular orbitals for calculation and analysis of vibrational Raman optical activity
Luber Sandra (2018), Localized molecular orbitals for calculation and analysis of vibrational Raman optical activity, in Physical Chemistry Chemical Physics, 20(45), 28751-28758.
Efficient calculation of (resonance) Raman spectra and excitation profiles with real-time propagation
Mattiat Johann, Luber Sandra (2018), Efficient calculation of (resonance) Raman spectra and excitation profiles with real-time propagation, in The Journal of Chemical Physics, 149(17), 174108-174108.
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.
Computational Modeling of Cobalt-Based Water Oxidation: Current Status and Future Challenges
Schilling Mauro, Luber Sandra (2018), Computational Modeling of Cobalt-Based Water Oxidation: Current Status and Future Challenges, in Frontiers in Chemistry, 6, 100.
Towards the rational design of the Py5-ligand framework for ruthenium-based water oxidation catalysts
Schilling Mauro, Böhler Michael, Luber Sandra (2018), Towards the rational design of the Py5-ligand framework for ruthenium-based water oxidation catalysts, in Dalton Transactions, 47(31), 10480-10490.
{Co4O4} and {CoxNi4–xO4} Cubane Water Oxidation Catalysts as Surface Cut-Outs of Cobalt Oxides
Song Fangyuan, Moré René, 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 Journal of the American Chemical Society, 139(40), 14198-14208.
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(22), 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(22), 4517-4525.

Collaboration

Group / person Country
Types of collaboration
Prof. Dr. Ali Alavi, MPI Stuttgart/University of Cambridge Germany (Europe)
- in-depth/constructive exchanges on approaches, methods or results
- Publication
Dr. Grigory Smolentsev, Paul Scherrer Institute Switzerland (Europe)
- in-depth/constructive exchanges on approaches, methods or results
- Publication
Prof. Holger Dau, FU Berlin Germany (Europe)
- Publication
Prof. Athina Zouni, HU Berlin Germany (Europe)
- Publication
Prof. Dr. Greta R. Patzke, University of Zurich Switzerland (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
CMTC Mini-Symposium Quantum Embedding Methods, Münster Talk given at a conference Dynamic Approaches for Spectroscopy in the Condensed Phase us- ing Subsystem 05.05.2021 Münster, Germany Luber Sandra;
Catalight Seminar Talk given at a conference Computational investigation and design of catalysts for solar light- driven water splitting 18.01.2021 Ulm, Germany Luber Sandra;
SACC - SCS Spring Meeting Poster Water Oxidation Catalysis – Elucidating the Reaction Mechanism 14.02.2019 Geneva, Switzerland Luber Sandra; Schilling Mauro;
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 Schilling Mauro; Luber Sandra;
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 Rempfer Katharina; Luber Sandra;
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 Schilling Mauro; Luber Sandra;
C4 Workshop Poster Understanding Artificial Water Splitting - In Silico Study and Design of Water Oxidation Catalysts 04.06.2018 Rueschlikon, Switzerland Luber Sandra; Schilling Mauro;
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
Carl Duisberg Gedächtnispreis 2019
Jochen Block Preis 2019
OpenEye Outstanding Junior Faculty Award in Computational Chemistry 2019
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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