In this work, a two-dimensional two-phase model of proton exchange membrane water electrolyzer (PEMWE) is developed, in which the catalyst layer (CL) is represented using agglomerate model. The effects of CL composition, porous transport layer (PTL) material properties and operating conditions on PEMWE performance are investigated. The results indicate that small size of catalyst agglomerate around 0.25 μm would benefit PEMWE performance. Appropriate increase of catalyst loading, porosity and ionomer volume fraction in the CL improves PEMWE performance, but their further increment leads to high mass transfer resistance, limiting the improvement of electrolyzer performance. The porosity and ionomer volume fraction of the catalyst layer are suggested to be lower than 0.5 and 0.6, respectively. The catalyst loading should be lower than 1.5 mg cm−2 when the CL porosity is higher than 0.3. The PTLs with high permeability, porosity and low contact angle is beneficial for the gas–liquid two-phase flow and avoiding the overheat and water shortage in the electrolyzer. Increasing the inlet velocity accelerates the bubble removal process, but might results in significant temperature drop, degrading the PEMWE performance. The most suitable temperature of inlet liquid is around 353.15 K. The results provide important guidance for the optimization design of high-performance PEMWE.
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