Applicant: Federico Calle-Vallejo
Home Institution: University of the Basque Country
Host Institution: Aristotle University of Thessaloniki
STSM Title: DFT Modelling of Nitrate Electroreduction with Experimental Input
Dates: 10–17 May 2026
During this Short-Term Scientific Mission (STSM), Prof. Federico Calle-Vallejo (University of the Basque Country) visited the Aristotle University of Thessaloniki to collaborate with Prof. Ioannis Katsounaros on the computational and experimental investigation of nitrate electroreduction (NO₃RR). By combining density functional theory (DFT) modelling with experimental insights, the researchers explored the reaction mechanism for nitrate reduction to nitric oxide (NO) across nine transition metals.
The collaboration led to the development of a comprehensive four-scenario framework for understanding the NO₃RR mechanism, expanding upon the two scenarios originally proposed. The team also produced free-energy diagrams, activity plots, and the outline of a joint scientific publication. In addition, the visit fostered discussions on future European funding opportunities and the establishment of a broader research consortium.
The STSM successfully met its objectives, strengthening collaboration between the computational catalysis group of Prof. Calle-Vallejo and the experimental electrochemistry group of Prof. Katsounaros. The outcomes are expected to lead to a joint publication and lay the foundation for future collaborative research projects.
