The ever-growing problem of the energy crisis can be tackled with sustainable and renewable sources of energy. The naturally occurring hydrogenases with their active sites provide us with a blueprint to mimic the reaction pathway and mechanism of hydrogen production. This work presents explicitly the photocatalytic hydrogen production employing 4d/5d-T-metal complexes, quantum dots, and organic dyes as PSs and Hydrogenase-mimics as catalysts. The review is focused on the cautious design of both the PSs and catalysts to enhance the overall catalytic activity of the artificial photosynthetic system. The paths followed during the photo-induced electron transfer including the active sites of the catalysts have been made a part of the discussion that explicates one to design a robust and efficient photocatalytic hydrogen production system reasonably. Reduction potentials of the catalysts and PSs, change in the free energy values and DFT calculations have also been discussed to assess the thermodynamic feasibility of the photo-induced electron transfer processes.