Efficient removal of traces of toxic contaminants that may coexist with less harmful pollutants is a critical problem for wastewater management. Combining the unique advantages of molecularly imprinting technology with heterogeneous catalysis has been explored as a promising approach for the preferential removal of pollutants. Enhancement of photocatalytic degradation efficiency through the recognition ability in surface imprinting, specific adsorption, and high-rate mass transfer of pollutants is a new strategy for water treatment. This chapter provides an overview of the latest research with respect to photocatalysts synthesized by molecular imprinting and consisting of organic and inorganic matrices. Also, the application of imprinted photocatalysts as versatile materials for the degradation and removal of hazardous pollutants including drugs, organic dyes, herbicides, environmental hormones, heavy metals, and industrial compounds is summarized. Moreover, the adsorption process, selectivity, and photocatalytic activity of imprinted photocatalysts are discussed. The plausible mechanisms for pollutant mitigation based on charge carrier scavenger experiments are proposed. An overview of the characterization methods employed in molecularly imprinted photocatalysts is also presented. Finally, we delineate the challenges, future outlook, and possible suggestions for more effective environmental applications.