Electrochemical reduction of CO2 into valuable chemicals is a promising strategy for addressing energy and climate issues. The limited availability of active and selective electrocatalysts is a challenge that can be addressed through the rational design of efficient catalysts and a clear mechanistic understanding of the reaction. Conventional transition metal catalysts and single-atom catalysts (SACs) often suffer from sluggish kinetics and selectivity that is generally restricted to low-value C1 products. Together, these limitations constrain catalytic efficiency, highlighting the need to design an electrocatalyst with improved activity and selectivity. A viable approach to overcome these limitations is by introducing a secondary transition metal site to form dual-atom catalysts (DACs). DACs are extension of SACs, but offer key advantages over SACs in terms of tuning the adsorption properties of reaction intermediates and enhancing catalytic activity. Moreover, the presence of adjacent active sites enables new binding configurations and reaction pathways that are inaccessible with SACs. Multiple active centers can enhance CO₂ adsorption and activation, enhancing both CO₂RR activity and selectivity. Despite the growing interest in DACs for CO2RR, the underlying mechanism remains poorly understood, particularly how interactions between the active centers and DAC configurations influence reaction pathways. This project will use density functional theory (DFT) calculations to investigate the mechanism of CO₂RR on a molecular Fe-based dual-atom catalyst (Fe-DAC). The study will determine how adjacent Fe centers influence the adsorption, activation, and transformation of key reaction intermediates, and identify the elementary steps governing product selectivity. The proposed calculations will provide fundamental insight into the structure-activity relationships of dual-atom catalysts and establish design principles for next-generation CO₂RR electrocatalysts with improved activity and selectivity. Supervisor: Michael Busch Affiliation: Luleå Tekniska Universitet