<p>Addressing the grand challenge of climate change, carbon capture, utilization, and storage (CCUS) technologies have gained significant attention. However, the high energy consumption of conventional CCUS limits its economic feasibility for widespread application. Drawing inspiration from nature, using sustainable solar irradiation to drive CCUS offers a promising solution, with the core challenge being the development of efficient solar-driven catalysts for CO₂ upcycling, akin to natural photosynthesis. This review comprehensively explores the structure–activity relationship of nanocatalysts in three solar-driven catalytic CO₂ reduction systems: photocatalytic CO₂ reduction, plasmonic catalytic CO₂ reduction, and photoelectrocatalytic CO₂ reduction. The paper begins with an introduction to the fundamental theories, thermodynamics, kinetics, reaction mechanisms, and key factors involved in these solar-driven CO₂ reduction processes. It then focuses on applying photocatalysts (PC) with various structures, including multidimensional structures, junctions, and metallic or alloy compositions, which enhance light absorption, facilitate charge transfer, electron–hole pair separation, and increase active sites. In photoelectrocatalytic (PEC), metal–semiconductor junctions enhance product selectivity, while semiconductor–semiconductor junctions improve overall efficiency. In plasmonic photocatalysis (PPC), introducing localized surface plasmon resonance (LSPR) metals and bimetallic nanocatalysts significantly boosts the efficiency and selectivity of CO₂ conversion through hot-electron participation. By thoroughly analyzing the performance of various catalysts in different solar reaction systems, this review aims to provide a scientific foundation and innovative ideas for future research, advancing sustainable CO2 reduction technology development.</p> Graphical Abstract <p></p>