Public defence in Chemistry, MSc Reza Khakpour

Title of the thesis: Electrochemical CO₂ Reduction Mechanism Exploration: An Integrated Thermodynamic and Kinetic Approach

Thesis defender: Reza Khakpour
Opponent: Prof. Marcus Lundberg, Uppsala University, Sweden
Custos: Prof. Kari Laasonen, Aalto University School of Chemical Engineering

DFT-based study on CO₂ electroreduction, optimizing catalyst performance for efficient and selective carbon conversion

The electrochemical reduction of CO₂ (eCO₂RR) offers a sustainable way to convert CO₂ into valuable fuels and chemicals. However, challenges such as low reactivity and competing side reactions limit its efficiency. This research uses density functional theory (DFT) to explore reaction mechanisms and improve catalyst performance.

Key findings suggest that bicarbonate is the active species under neutral pH over iron-phthalocyanine, reshaping our understanding of CO₂ reduction pathways. The study also uncovers a viable mechanism for multi-carbon product formation over single-atom catalysts, challenging previous assumptions.

The results provide a computational framework for designing efficient electrocatalysts, contributing to CO₂ utilization, synthetic fuel production, and sustainable energy solutions. These insights help advance clean energy technologies and support global decarbonization efforts.

Keywords: Electrochemistry, CO2 reduction, electrocatalyst, DFT

Thesis available for public display 10 days prior to the defence at Aaltodoc.