Removal of dyes is a significant aspect of environmental remediation to ensure clean water and atmosphere. In this study, we report Ga decorated porphyrin like porous fullerene (Ga@C24N24) for effective removal of cationic dye (methylene blue) using density functional theory calculations. The calculations show that the Ga are strongly anchored at the surface of the C24N24 system with stronger binding energies and larger positive charges. The molecular dynamics simulations evince that the Ga@C24N24 are thermally stable and withstand high temperatures as 500K. The application of Ga@C24N24 as adsorbent for the removal of MB dye shows that the dye could strongly adsorbed over the Ga@C24N24 surface with stronger electrostatic covalent bonds and larger adsorption energies (-2.71 and -1.89 eV for MB@Ga-C24N24 from N site and S site) compared to bare C24N24 system. The electron density difference, partial density of states, and atom in molecule analysis give evidence of the presence of stronger electrostatic covalent bonds between the Ga@C24N24 and MB. This stronger bonding leads to the chemisorption of MB over the Ga@C24N24 surface. The maximum uptake capacity analysis shows that the studied adsorbent can successfully adsorbed 6MB molecules. The solvation effect decreases the desorption time of the MB molecules from Ga@C24N24. These results show that this study will help the experimentalists to explore the Ga@C24N24 system as a new metalloid doped adsorbent for the removal of toxic pollutants from wastewater.