Development of systems for artificial photosynthesis: a combined experimental and computational approach

Abstract

Over the past decades, significant progress has been made toward achieving commercially viable artificial photosynthesis. However, substantial advancements remain necessary to overcome key challenges. These include reducing overpotentials, enhancing reaction kinetics, achieving precise product selectivity, and ensuring the long-term stability of catalysts.

This thesis addresses these critical issues by focusing on the development and optimization of molecular catalysts for carbon dioxide reduction and water oxidation through a combination of experimental investigations and computational modeling.

The research investigates strategies to improve product selectivity and catalytic performance in photochemical and electrochemical systems for CO₂ reduction, employing both external condition modulation and innovative catalyst design. Advanced computational methods were utilized to elucidate supramolecular interactions within self-assembled catalysts and at the interface between catalysts and electrode surfaces, enabling the development of novel functionalization strategies. Furthermore, the water oxidation mechanism of a Ru-based oligomer anchored on a carbon nitride-functionalized electrode was comprehensively studied, providing detailed insights into its catalytic behavior.

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