Applicant: Iago Cavalcante Vogel
Home institution: University of Aveiro
Host institution: Politecnico di Torino
STSM title: Kinetic and Solvation Studies for DFT Modelling of Single-Atom Catalysts for CO2-to-CH4 Conversion
Dates: 31 August – 12 September 2026
During the Short-Term Scientific Mission at Politecnico di Torino, Iago C. Vogel worked on the computational modelling of CO₂ electroreduction on single-atom catalysts, focusing on the competing COOH* and OCHO* reaction pathways and hydrogen evolution.
Under the supervision of Prof. Giancarlo Cicero and in collaboration with Dr. Anna Ciotti, he received hands-on training in reaction-pathway calculations, including the Nudged Elastic Band (NEB) and improved dimer methods for transition-state searches. Explicit acidic water clusters were also introduced to better represent the proton-transfer environment at the electrochemical interface.
The STSM provided valuable practical experience in kinetic modelling and helped identify key methodological challenges related to solvation and transition-state calculations. These results will support continued collaboration and further development of reliable computational approaches for catalyst screening.
EU-CONCERT is pleased to support international research mobility and foster scientific collaborations through its STSM programme.
