The Hydrogen Evolution Reaction (HER) is a critical electrochemical process for sustainable hydrogen production, particularly in water-splitting applications. In 2D semiconducting sheets, the efficiency of HER is strongly influenced by the electronic structure, band edge positions, and adsorption behaviour of different molecules. To evaluate HER activity, the conduction band minimum (CBM) must be more negative than the hydrogen reduction potential (0 eV vs NHE at pH = 0) to drive electron transfer for hydrogen production effectively. The presence of dopants and adsorbed molecules can influence charge redistribution and modify surface reactivity, impacting HER performance . To validate this claim, the band edge positions of pristine and BNdoped C 60 sheets were compared with the reduction potential of water (H + /H 2 ) with and without Adsorption of molecules. The valence band maximum (VBM) and conduction band minimum (CBM) were aligned concerning the vacuum potential, which was obtained from the electronic structure calculations of each sheet. The band edge positions were determined using the equation: E V BE/CBE = E V BM/CBM -E vac , where E V BE and E CBE represent the valence band edge and conduction band edge, respectively, E V BM and E CBM are the valence and conduction band maxima, and E vac denotes the vacuum potential. Based on the analysis in Figure , all investigated systems demonstrate significant potential as metal-free electrocatalysts. Additionally, the electronic band structures of both pristine and BN-doped C 60 , derived from PBE functional calculations, exhibit favourable alignment with the hydrogen evolution reaction (HER) redox potential. These findings suggest that the electronic properties of all three systems are well-suited for HER activity. Given that BN-doped C 60 inherently possesses the capability to serve as an alternative to Pt-based electrocatalysts, precise bandgap tuning through defect engineering-such as modifying the BN configuration-could be a promising strategy for developing highly efficient non-metallic photo-and electrocatalysts for HER applications.