Advancing CO2 Conversion with Cu‐LDHs: A Review of Computational and Experimental Studies

Layered Double Hydroxides (LDHs) are versatile materials with tuneable properties. They show promising electro- and photo-catalytic activity in the activation and conversion of CO₂. Their unique properties make LDHs pivotal materials in emerging sustainable strategies for mitigating the effect of CO₂ emissions. However, the intricate structure-property relationship inherent to LDHs challenges their rational design. In this review, we provide a comprehensive overview of both experimental and computational studies about LDHs for photo- and electro-catalytic conversion of CO₂, mainly focusing on Cu-based systems due to their superior performance in producing C₂ products. We present a background framework, describing the essentials computational and experimental tools, designed to support both experimentalists and theoreticians in the development of tailored LDH materials for efficient and sustainable CO₂ valorisation. Finally, we discuss future potential advancements, emphasizing the importance of new synergistic experimental-computational studies.