Catalysis and Design

Recent research has concentrated on solar light-driven water splitting both in nature’s photosystem II and in artificial systems. The latter is a promising way for hydrogen production, which is desirable for sustainable energy storage and conversion. Since water oxidation is currently a main bottleneck for the development of high-performance artificial water splitting devices, we have especially focused on bio-inspired approaches for the development of high-performance water oxidation catalysts mimicking nature’s photosystem II. Current efforts deal with development of computational methods for detailed investigation and intelligent design of novel efficient catalysts.
In particular, we have worked on methods using ab initio molecular dynamics for calculation of certain properties, environmental effects, and free energies (in combination with enhanced sampling methods) as well as wavefunction-based methods for highly accurate electronic structure.

More information can also be found here.

Selected Publications

• F. Creazzo and S. Luber Water-Assisted Chemical Route Towards the Oxygen Evolution Reaction at the Hydrated (110) Ruthenium Oxide Surface: heterogeneous catalysis via DFT-MD & metadynamics simulations. Chem. Eur. J.. Accepted Author Manuscript. https://doi.org/10.1002/chem.202102356
• Luber, S.; Rivalta, I.; Umena, Y.; Kawakami, K.; Shen, J.-R.; Kamiya, N.; Brudvig, G.W.; Batista, V.S.   S₁-State Model of the O₂-Evolving Complex of Photosystem II Biochemistry 2011, 50, 6308-6311.
• Evangelisti, F.; Moré, R.; Hodel, F.; Luber, S.; Patzke, G. R. 3d-4f {Co^II₃Ln(OR)₄} Cubanes as Bio-Inspired Water Oxidation Catalysts J. Am. Chem. Soc. 2015, 137, 11076-11084.
• Hodel, F.; Luber, S. What influences the water oxidation activity of a bioinspired molecular Co^II₄O₄ cubane? An in-depth exploration of catalytic pathways ACS Catal. 2016, 6, 1505-1517.
• Hodel, F.; Luber, S. Redox-Inert Cations Enhancing Water Oxidation Activity: The Crucial Role of Flexibility ACS Catal. 2016, 6, 6750-6761.
• Schilling, M.; Patzke, G. R.; Hutter, J.; Luber, S. Computational investigation and design of cobalt aqua complexes for homogeneous water oxidation J. Phys. Chem. C 2016, 120, 7966-7975.
• Hodel, F.; Luber, S. Dehydrogenation free energy of Co²⁺(aq) from density functional theory-based molecular dynamics J. Chem. Theory Comput. 2017, 13, 974-981.
• Schilling, M.; Böhler, M.; Luber, S. Towards the rational design of the Py5-ligand framework for ruthenium-based water oxidation catalysts Dalton Trans., 2018, doi: 10.1039/c8dt01209a
• Luber, S. Advancing Computational Approaches for Study and Design in Catalysis Chimia 2018,72 (7-8), 508-513  
• Schilling, M., Cunha, R.A., Luber, S.  Enhanced Ab Initio Molecular Dynamics Exploration Unveils the Complex Role of Different Intramolecular Bases on the Water Nucleophilic Attack Mechanism ACS Catal., 2020, 10, 14, 7657-7667