Molecularly imprinted catalysts are disclosed. The catalysts can include a core and a layer at least partially encapsulating the core. The core can include a titania-based photocatalyst. The layer can include titania covalently coupled to one or more silane coupling agents having an organic functional group. The layer can also include one or more molecular-sized cavities configured to selectively receive one or more contaminants. Also disclosed herein are methods of making and using the molecularly imprinted catalyst, as well as apparatuses and compositions including the molecularly imprinted catalyst.