The OER and HER mechanisms and free energies on the experimentally studied LDH-based catalysts were studied using spin-polarized density functional theory (DFT) calculations were performed with the GPAW code, which uses the projector augmented wave (PAW) method. The exchange-correlation effects were treated within the Generalized Gradient Approximation (GGA) and the Hubbard +U correction by employing the Hubbard-corrected Perdew-Burke-Ernzerhof (PBE+U) functional. The Hubbard U corrections were applied to account for strong d-electron correlation with U values 4 eV for the Ni atom, 5 eV for the Fe atom, and 3.2 eV for the Co atom. The U correction was not employed for Mo due to its broad d bands.