To identify optimal catalysts for efficient Z-scheme photocatalytic water splitting for hydrogen production, we explore 69 heterostructures of (M = , , ; A = ; Z = ; X = ). After confirming the stability of these fully optimized structures, we identify six heterostructures with solar-to-hydrogen efficiency () ranging from 32.12% to a maximum of 40.63%. Nonadiabatic molecular dynamics simulations reveal that and exhibit slower electron transfer for the hydrogen evolution reaction (HER) and hole transfer for the oxygen evolution reaction (OER), suggesting enhanced stability in their reduction and oxidation processes. Additionally, shows the shortest interlayer electron-hole (e-h) recombination time, indicating superior photocatalytic efficiency. Notably, Gibbs free energy calculations confirm that both HER and OER in and can proceed spontaneously, highlighting their potential as efficient photocatalysts. The analysis indicates that the identified heterostructures, particularly , hold significant promise for Z-scheme water splitting, offering a viable pathway for the development of -based materials in hydrogen production applications.