Dresden 2026 – scientific programme
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O: Fachverband Oberflächenphysik
O 94: Oxides and insulators: Adsorption and reaction of small molecules
O 94.6: Talk
Friday, March 13, 2026, 11:00–11:15, HSZ/0204
How chirality controls catalysis: Spin-dependent effects in the catalytic OER from first-principles — •Suryansh Suryansh1, Rafael Gutiérrez1, Arezoo Dianat1, and Gianaurelio Cuniberti1,2 — 1Institute of Materials Science and Max Bergmann Center of Biomaterials, Dresden University of Technology, Dresden 01062, Germany — 2Dresden Center for Computational Materials Science (DCMS), TU Dresden, 01062, Dresden, Germany
The evolution of a mixture of unpolarized electrons into an ensemble of spin-polarized electrons after passing through a chiral molecule such as DNA, proteins, or peptides is a well-established phenomenon attributed to the chiral-induced spin selectivity (CISS) effect. This effect has important implications for electrochemical water-splitting. Experiments have shown that chiral molecules enhance the oxygen evolution reaction (OER) by controlling the spin of electrons at the electrode surface when the electrode is coated with a monolayer of chiral molecules, a film of chiral polymer, or a chiral inorganic oxide. This enhancement is associated with facilitating the singlet-to-triplet spin transition of oxygen at the interface. However, the microscopic origin and physical mechanisms behind CISS-based water-splitting remain unclear. In this work, we investigate the electronic and magnetic properties of ferrimagnetic surfaces functionalized with chiral and achiral molecules using first-principles calculations. We compute the reaction energy barriers of the individual OER steps and analyze the spin-polarized electronic states near the Fermi level, providing theoretical insights into the mechanisms underlying spin-assisted water-splitting.
Keywords: CISS; OER; water-splitting; ferrimagnetic surfaces; first-principles calculations