Magnetism in Electrocatalysis
Diesen Group
Welcome to the group "Magnetism in Electrocatalysis" of the FHI Theory department!
We are working on theoretical descriptions of magnetic effects in electrocatalysis, focusing on the influence of external magnetic fields on electrocatalytic reactions relevant for energy technologies, such as the oxygen evolution reaction (OER) and carbon dioxide reduction (CO2RR).
Electrocatalysis is a key technology for moving towards a clean and sustainable energy infrastructure, yet its efficiency within the traditional catalyst-based approach is fundamentally limited. Recent experiments indicate significant activity gains when a magnetic field is applied across an electrocatalytic cell, however, the theoretical understanding of these observations is far from complete. This is largely due to the complexity of magnetic field interactions across electrocatalytic interfaces, that already in themselves pose large challenges for theory.
Our research aims to improve the understanding of this inherently interdisciplinary field by using a variety of methods. Electronic structure calculations (usually spin-polarized density functional theory, DFT) are used to investigate the energetics of catalysts under applied magnetic fields and how the morphology can be affected by adjusting the field strength, in contrast to the field-free case. We further compute energetics of spin-selective surface reactions and determine how reaction intermediates respond to magnetic fields, as well as the effect on kinetic barriers. Mesoscopic transport phenomena of ions and radicals are also affected by a magnetic field, which we treat using approximate transport models based on magnetohydrodynamics (MHD).
Our theoretical work is partly carried out within the ERC Synergy MAGNESIS project, in close collaboration with experimental groups working on electrochemistry and characterization of active catalyst surfaces. Simulations of experimental techniques such as X-ray photoemission/absorption spectroscopies (XPS/XAS) are used to link the experimental and theoretical work and continually improve our models, thus jointly taking steps towards a more complete understanding of magnetic effects in electrocatalysis and unraveling their full potential to enhance the performance of electrochemical devices.