Transitioning from fossil fuels to renewable energy sources is demanded due to the gradual depletion of petroleum oil/gas and the environmental impact of carbon dioxide (CO2) emissions into the atmosphere. Electrocatalytic and photocatalytic CO2 reduction to methane (CH4) using renewable energy sources is crucial for sustainable chemical/fuel production and greenhouse gas reduction. In recent years, extensive research has focused on understanding the fundamental aspects of the two approaches, such as reaction mechanisms and active sites, and exploring/designing novel catalytic materials. This review initially discusses the reaction fundamentals, including performance evaluation indexes, reactors, and mechanisms, to understand the catalytic reactions. Subsequently, various catalyst preparation strategies and characterization methods are summarized, trying to outline the catalyst design principle based on the obtained understanding of the reaction mechanisms. Finally, research challenges and perspectives for future development in this area are discussed and presented. It is expected to provide a comprehensive understanding of the photo/electrocatalytic CO2 methanation, valuable knowledge to novice researchers, and a helpful reference for future research endeavors.