This study investigated the development of advanced biofuels from agricultural lignocellulosic residues for power generation using solar photocatalytic reactors (SPRs). A simulation-based approach was adopted to optimize reactor design and operating conditions to achieve a biofuel conversion efficiency (η) ≥ 80% and purity (σ) ≥ 85%. The study evaluated the impact of temperature, pressure, and catalyst loading on biofuel yield, targeting an optimal range of 1.8-3.4 kWh/kg. A five-step methodology was employed, including feedstock characterization, reactor design, catalyst selection, computational fluid dynamics (CFD) and electrical power yield estimation. Various reactor types, sizes, and materials were analyzed, with findings indicating that a steel-based batch reactor with an optimal temperature of 378K maximized photon absorption and catalytic activation. Reactor size (A ≈ 3.8 m²) was determined to be ideal for minimizing energy losses while maintaining high purity. Pressure was identified as a key optimization factor, with 10 atm yielding the highest biofuel output (~2.784 kWh/kg). Catalyst loading at 0.1 g/L further enhanced the efficiency of semiconductor photocatalysts, with TiO₂, ZnO, and CdS exhibiting bandgap energies between 2.4-3.3 eV and quantum efficiencies of up to 90%. The solar absorption power was recorded at 1200W, with net electrical output estimated at 1038W after energy loss considerations. Findings challenged conventional temperature-dependent models, indicating that pressure compensated for lower temperatures. This research provided a framework for optimizing SPRs in biofuel production, emphasizing reactor material selection, fluid dynamics, and energy efficiency.