CO2RedFePP - Computational Study on the Performance of Iron-Polypyridine Catalysts in Artificial Photosynthesis

Advancing catalysts for CO2 reduction

As climate change presents growing challenges, reducing anthropogenic greenhouse gas emissions has become a critical focus. One promising method is converting CO2 into valuable products such as CO. However, CO2’s inert nature makes this process difficult without efficient catalysts. Iron-polypyridine (FePP) complexes have emerged as potential catalysts, prompting a search for optimal systems. Supported by the Marie Skłodowska-Curie Actions programme and combining computational expertise with experimental insight, the CO2RedFePP project aims to systematically investigate a vast range of FePP catalysts. By applying a computational protocol based on quantum chemical insights, this research will identify the most efficient, cost-effective catalysts for CO2 reduction, significantly advancing efforts to reduce human CO2 emissions and fostering greener technologies.

Objective

As contemporary society faces increasingly difficult challenges arising from climate change, devising means for the reduction of anthropogenic greenhouse emissions has become a focal point of research. The reduction of CO2 to profitable products such as CO is a promising means to that end. Unfortunately, the highly inert CO2 makes this endeavour practically impossible without the use of sophisticated catalytic procedures. Iron-polypyridine (FePP) complexes, were found to be promising candidates, triggering a race to find the optimal catalytic system. Computational studies (including by me) have provided essential insights to groups in this race but have so far been solely used to rationalise experimental results. By combining my in-depth knowledge on the computational investigation of transition metal complexes with the Rulíšek group’s expertise in the handling large chemical sampling spaces and the description of solvation effects and the IOCB’s vast computational resources, we propose a proactive computational investigation into the space of potential FePP catalysts. Therein, we will use a robust quantum chemical protocol, tested in the investigation of FePP properties, in combination with a stepwise elimination procedure to evaluate the expectable suitability of a large sampling space of FePP catalysts w.r.t. the reduction of CO2 to CO. We will further use these data to elucidate the relevance of the chemical features of the FePP class for this reduction reaction. We expect that our data will considerably advance the race for the most active, cost-efficient and selective catalyst for the reduction of CO2 and, therefore, accelerate the development of economical applications the significantly reduce human CO2 emissions. Personally, this project will enhance my scientific knowledge as well as my presentation and tutoring skills, thereby boosting my development as an independent researcher.

Funded by the European Union. Views and opinions expressed are however those of the author(s) only and do not necessarily reflect those of the European Union or European Research Executive Agency (REA). Neither the European Union nor the granting authority can be held responsible for them.