Design and performance analysis of a PV-assisted alkaline electrolysis for hydrogen production: An experimental and theoretical study

•Efficient hydrogen production using an AgNiCuF cathode in a PV-assisted alkaline electrolysis cell.•Synergistic effect of Ag, Ni, and Cu catalysts demonstrates remarkable performance.•DFT and AIMD simulations reveal the role of modifications in initiating proton dissociation and hydrogen formation. The PV assisted alkaline electrolysis cell was established for hydrogen generation. Lab-made AgNiCu modified nickel foam cathodes were used in this system. The characterization was achieved using field emission scanning electron microscopy, energy-dispersive X-ray and X-Ray diffraction analysis. The electrochemical performance was investigated via linear sweep voltammetry, cyclic voltammetry, Tafel polarization measurements and electrochemical impedance spectroscopy. The electrolysis potential and time depended efficiency was monitored. The structural theoretical analysis of the electrode surface and hydrogen evolution characteristics were also determined applying Density Functional Theory and Ab-initio Molecular Dynamics simulations which identified the role of Ag decoration and Cu incorporation on the surface against water and proton adsorptions. The modified cathode (AgNiCuF) improved the hydrogen production performance owing to lower hydrogen onset potential (−1.1 V) and charge transfer resistance (0.362 ohm at −1.5 V).