Publication date: 15th December 2025
I will discuss recent work in our group at DTU. The core of our approach lies in the strategic use of computational descriptors, derived primarily from Density Functional Theory (DFT), to establish robust structure-activity relationships.
A major challenge in electrocatalysis is the issue of selectivity. For many beneficial reduction reactions—such as the electrochemical reduction of carbon dioxide CO2RR to fuels and chemicals, or the nitrogen reduction reaction N2RR for sustainable ammonia production—the desired transformation faces direct, thermodynamic competition from the ubiquitous Hydrogen Evolution Reaction (HER). This competition is universally governed by the binding strength of the *H intermediate. A mirror challenge exists in selective oxidation reactions, where the desired transformation may share a common *O intermediate and must outcompete the parasitic Oxygen Evolution Reaction (OER). I will try to discuss both reduction & oxidation reactions, showing similarities and differences.
Finally, I will address the methodological framework for tackling complex, multiple-electron, and multiple-step reactions. We distinguish between scenarios where a robust, data-driven approach can be applied and situations where a chemical intuition approach is necessary. By learning when to rely on scalable data and when to deploy detailed chemical insight, we can guide the future of electrocatalyst design.
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International Conference on Hybrid and Organic Photovoltaics
International Conference on Hybrid and Organic Photovoltaics (HOPV) is celebrated yearly in May. The main topics are the development, function and modeling of materials and devices for hybrid and organic solar cells. The field is now dominated by perovskite solar cells but also other hybrid technologies, as organic solar cells, quantum dot solar cells, and dye-sensitized solar cells and their integration into devices for photoelectrochemical solar fuel production.
Asia-Pacific International Conference on Perovskite, Organic Photovoltaics and Optoelectronics
The main topics of the Asia-Pacific International Conference on Perovskite, Organic Photovoltaics and Optoelectronics (IPEROP) are discussed every year in Asia-Pacific for gathering the recent advances in the fields of material preparation, modeling and fabrication of perovskite and hybrid and organic materials. Photovoltaic devices are analyzed from fundamental physics and materials properties to a broad set of applications. The conference also covers the developments of perovskite optoelectronics, including light-emitting diodes, lasers, optical devices, nanophotonics, nonlinear optical properties, colloidal nanostructures, photophysics and light-matter coupling.
The International Conference on Perovskite Thin Film Photovoltaics Perovskite Photonics and Optoelectronics (NIPHO) is the best place to hear the latest developments in perovskite solar cells as well as on recent advances in the fields of perovskite light-emitting diodes, lasers, optical devices, nanophotonics, nonlinear optical properties, colloidal nanostructures, photophysics and light-matter coupling.