Synergistic Temperature–Pressure Optimization in PEM Water Electrolysis: A 3D CFD Analysis for Efficient Green Ammonia Production

To address the fluctuation and instability of renewable power generation and the steady-state demands of chemical processes, a single-channel, non-isothermal computational fluid dynamics 3D model was developed. This model explicitly incorporates the coupling effects of electrochemical reactions, two-phase flow, and heat transfer. Subsequently, the influence of key operating parameters on proton exchange membrane water electrolyzer (PEMWE) system performance was investigated. The model accurately predicts the current–voltage polarization curve and has been validated against experimental data. Furthermore, the CFD model was employed to investigate the coupled effects of several key parameters—including operating temperature, cathode pressure, membrane thickness, porosity of the porous transport layer, and water inlet rate—on the overall electrolysis performance. Based on the numerical simulation results, the evolution of the ohmic polarization curve under temperature gradient, the block effect of bubble transport under high pressure, and the influence mechanism of the microstructure of the multi-space transport layer on gas–liquid, two-phase flow distribution are mainly discussed. Operational strategy analysis indicates that the high-efficiency mode (4.3–4.5 kWh/Nm3) is suitable for renewable energy consumption scenarios, while the economy mode (4.7 kWh/Nm3) reduces compression energy consumption by 23% through pressure–temperature synergistic optimization, achieving energy consumption alignment with green ammonia synthesis processes. This provides theoretical support for the optimization design and dynamic regulation of proton exchange membrane water electrolyzers.