Mohamed Eid Ahmed Safy is a PhD Candidate at The Catalysis group, Centre for Materials Science and Nanotechnology (SMN), Department of Chemistry, UiO. He is also part of the CompSci doctoral program. He will now be defending his thesis for the degree of PhD which was submitted for evaluation on the 28th January 2026.
From the CompSci team we wish you good luck and all the best in your future endeavors!
→ Read more about the disputation in the website of the Department of Chemistry
Programme
10:15 – Trial lecture: "Origin and Applications of Volcano Plots in Catalysis"
13:15 – Disputation: "Computationally guided CO2 to methanol catalysis: From a mechanistic investigation to a descriptor-based screening"
This event is open for everyone. No registration needed.
The Disputation will be live streamed for everyone else.
The livestream will be activated 15 minutes before the Defense starts.
PhD candidate
Research group | Catalysis
Main supervisor | Ainara Nova
Co-supervisor | Unni Olsbye
Affiliation | Department of Chemistry, UiO
Contact | m.e.a.safy@kjemi.uio.no
Adjudication committee
Professor Natalie Fey, University of Bristol, United Kingdom
Professor Max Garcia-Melchor, CIC energiGUNE, Spain
Researcher Erik Ingemar Tellgren, Department of Chemistry, University of Oslo, Norway
Chair of defense
Professor Ola Nilsen, Department of Chemistry, University of Oslo, Norway
Short summary
Computationally guided CO2 to methanol catalysis: From a mechanistic investigation to a descriptor-based screening
CO₂ hydrogenation to methanol is a promising carbon capture and utilization strategy that can reduce CO₂ emissions while producing sustainable liquid fuels. Methanol serves as an attractive liquid organic hydrogen carrier and an important industrial feedstock. However, the mechanistic origin of the high catalytic activity in amine-assisted systems remains unclear, limiting the rational design of earth-abundant metal catalysts for direct CO₂ hydrogenation to methanol.
This thesis addresses this challenge through three integrated studies. The first combines computational mechanistic investigations with microkinetic modeling to elucidate the mechanism of amine-assisted CO₂ hydrogenation to methanol. The predicted methanol production was validated against experimental data, enabling comparison of competing pathways and analysis of the influence of initial reactant concentrations. The second study demonstrates that a simple thermodynamic descriptor can serve as a rational design principle for selecting effective amine co-catalysts. It further shows that methanol can be produced under basic conditions using an earth-abundant manganese catalyst and identifies the key intermediate governing the reaction energy span and productivity. The third study integrates linear free-energy scaling relationships with energy-span analysis to construct a molecular volcano plot, enabling predictive screening of bifunctional pincer catalysts and identification of promising Fe- and Mn-based systems.
