(131h) Computational Studies on Electrochemical Reduction of CO2 and Oxygen Evolution Reaction Using Homogeneous and Heterogeneous Catalysts

The electrochemical reduction of CO₂ (ERCO₂)and the oxygen evolution reaction (OER) are processes for storing energy in chemical bonds, offering a sustainable solution when driven by renewable energy. However, challenges such as product selectivity, low reactivity, and high overpotentials hinder their large-scale deployment. To overcome these obstacles, selective and efficient catalysts are essential to achieve desired product selectivity and lower overpotentials. Computational tools play a crucial role in predicting efficient catalysts and providing insights that lay the groundwork for efficient catalyst design.

My research bridges the gap between homogeneous and heterogeneous catalysis, transferring knowledge from homogeneous to heterogeneous catalysts to develop more efficient systems. I will present key insights from my research on CO2 electrochemical reduction using homogeneous catalysts, specifically porphyrins and cyclams. Additionally, I will discuss ERCO2 on metal-oxide/metal interfaces as active sites for heterogeneous catalysis. Furthermore, I will share key findings on reducing overpotentials for the oxygen evolution reaction on NiFe spinels.

These studies highlight the importance of computational tools in elucidating reaction mechanisms and validating material models, ultimately contributing to the development of efficient and sustainable catalytic processes. My key publications, which underpin this research, are listed below:

1. Dalton Trans., 2021, 50(33), 11446-11457;

2. Molecules 2023, 28(1), 375-386

3. Catalysis Today, 2023, 409, 53-62

4. J. Phys. Chem. C, 2023, 127(48), 23170-23179

5. Research, 2022, 2022, 13 pages