Solar‐energy‐driven photocatalytic CO2 reduction by H2O to high‐valuable carbon‐containing chemicals has become one of the greatest concerns in both scientific and industrial communities, due to its potential in solving energy and environmental problems. However, efficiency of photocatalytic CO2 reduction by H2O is still far below the needs of large‐scale applications. The reduction efficiency is closely related to ability of photocatalysts in absorbing visible light which is the main part of sunlight (44 %), separating photogenerated electron‐hole pairs, adsorbing CO2 and producing protons for reducing CO2. Thus, photocatalysts with enhanced visible light absorption, electron‐hole separation, CO2 adsorption and proton production are highly desired. Herein, we aim to provide a picture of recent progresses in improving ability of photocatalysts in visible light absorption, electron‐hole separation, CO2 adsorption and proton production, and give an outlook for future researches associated with photocatalytic CO2 reduction by H2O.