Applicant: Khalida Khalil
Home institution: University of Lodz, Poland
Host institution: University of Miskolc, Hungary
STSM/YRICG title: Preliminary DFT Assessment of Nitrogen Adsorption and Activation on Transition-Metal Single-Atom Catalysts
Dates: 01-31 August 2026
As part of the EU-CONCERT COST Action, Khalida Khalil from the University of Lodz, Poland, completed a Short-Term Scientific Mission (STSM) at the University of Miskolc, Hungary, hosted by Dr. Bela Fiser.
During the mission, Khalida carried out a literature review and selected and optimized catalyst models using Density Functional Theory (DFT). The work included the assessment of catalyst stability and electronic structure, as well as the investigation of N₂ adsorption, charge transfer, and N≡N bond activation. For the most promising catalyst, the initial *N₂ → *NNH reaction step was also explored.
The STSM followed the proposed work plan and provided valuable hands-on training in computational electrocatalysis, while enabling the development of new scientific collaborations between the participating institutions.
This mission also contributed to strengthening collaboration within EU-CONCERT Working Group 1, supporting the Action’s goal of bringing together complementary expertise in theory and computational approaches for renewable energy technologies.
