Two-dimensional hexagonal boron nitride is a fascinating nanomaterial with a broad range of potential applications. However, further development of this nanomaterial is hampered because of its poor functionality and low processability. One of the efficient strategies for improving the processability of two-dimensional hexagonal boron nitride is the covalent functionalization of this nanomaterial. In this study, we report on a straightforward approach for functionalization of two-dimensional hexagonal boron nitride by lithium cyclopentadienyl and its application for water treatment. Cyclopentadienyl-functionalized boron nitride was characterized by different spectroscopy and microscopy methods as well as thermal and BET analysis. The synthesized nanomaterial was able to efficiently remove methylene blue from water in a short time. Adsorption capacity of this nanomaterial was as high as 476.3mg/g, which was superior to the nonfunctionalized boron nitride. Our results showed that cyclopentadienyl-functionalized boron nitride is a promising candidate for the removal of cationic pollutants from water.