Comparative Study of the Photocatalytic Activity of g C3N4/MN4 (M=Mn, Fe, Co) for Water Splitting Reaction

In this study, novel nanocomposites of g C3N4/MN4 (where M is Mn, Fe, or Co) were designed using advanced density functional theory (DFT). The cutting edge DFT method was employed to evaluate the photocatalytic activity of the g C3N4/MN4 (M=Mn, Fe, and Co) composites. A comprehensive analysis was conducted on the geometry, electronic, optical properties, work function, charge transfer interaction, and adhesion energy of the g C3N4/MN4 (M=Mn, Fe, and Co) heterostructure. Lastly, the potential of the g C3N4/MN4 (M=Mn, Fe, and Co) heterojunction as a photocatalyst for the water splitting reaction was assessed by examining its band alignment for the water splitting reaction. Ideally, for water splitting, the valence band maximum (VBM) band position should be higher than the O2/H2O potential (0 V vs. NHE), and the conduction band minimum (CBM) band position should be lower than the H+/H2 potential (1.23 V vs NHE). The g C3N4/FeN4 and g C3N4/CoN4 composites meet this requirement, making them suitable for use as photocatalysts for water splitting.