Modulating Active Sites in Metal Oxides for Deeper Insights into CO₂ Reduction

The pursuit of CO₂ reduction through catalytic processes holds significant promise in addressing climate change. Metal oxide-based catalysts are among the most promising candidates, as they provide invaluable insights into reaction mechanisms and subsequent catalytic enhancements. This presentation delves into the intricate world of active site modulation within metal oxides especially the n-type semiconductor of the Aurivillius oxides family, a pivotal aspect for a deeper comprehension and optimization of CO₂ reduction. Through the systematic manipulation of these active sites, we uncover essential insights into the mechanisms governing CO₂ reduction and its fine-tuning. This study explores a range of modeling approaches, including the manipulation of oxygen vacancies, dopants, heterostructuring, and single atom modifications, each contributing distinct effects to tailor the catalytic properties of metal oxides and enhance their performance in CO₂ reduction. By dissecting these methodologies, our objective is to advance our comprehensive understanding of active site modulation and its pivotal role in the development of efficient and sustainable CO₂ reduction technologies.