The electrochemical conversion of CO2 into value-added chemicals and fuels is considered a promising solution to address energy shortages and environmental pollution problems. However, uncontrollable reconstruction of catalysts during electrolysis often occurs. It remains a challenge to design and develop efficient and stable electrocatalytic systems. Self-adaptive electrocatalyst, which possesses self-regulating capabilities under reaction conditions, has great potential to overcome this challenge. In recent years, substantial progress has been made in utilizing in situ/operando characterization techniques and theoretical simulations to identify reaction sites and explore catalytic mechanisms. There is an urgent need to incorporate these advancements to guide the design of self-adaptive electrocatalysts. In this perspective, we discuss the necessity and effective strategies for constructing self-adaptive catalysts. Subsequently, we systematically summarize the mechanisms of self-adaptive electrocatalysts based on representative research advancements and highlight the beneficial effects of catalyst adaptive transformation on catalyst structure, catalytic activity, and reaction pathway regulation. Finally, we present prospects and suggestions for the future development of CO2 reduction, from the perspectives of self-adaptive catalyst development, advanced characterization techniques, and intelligent catalytic platforms.