Biomass serves as an essential renewable energy source for the production of clean hydrogen (H₂) and bio-oil due to the ongoing global shift toward sustainable alternatives. The thermochemical methods of pyrolysis and gasification demonstrate potential for biomass conversion into valuable fuels which align with the European Green Deal and other sustainability goals across the world. These technologies face limiting technical and economic barriers because of catalyst performance problems, which affect cost efficiency and longevity. The authors introduce a new strategy using optimized biomass-based catalytic systems supported by progressive catalyst formulation techniques with life cycle analysis and predictive AI methods. Engineered biomass-derived catalysts possess excellent catalytic characteristics alongside advanced selectivity and superior environmental capabilities compared to traditional catalysts, as revealed by the experimental findings. A day-to-day LCA assessment shows that incorporating these catalysts leads to reduced carbon emissions throughout hydrogen and bio-oil production procedures. AI-based optimization techniques help forecast catalyst performance in different operational conditions to enable engineers to design highly stable catalytic systems. Experimental tests show that biomass-derived catalysts increase industrial output alongside sustainable processing capabilities. Economic analysis benefits from these catalysts when scaled up for industrial production. This strategy stands as a core contribution to achieving a clean energy future because it helps decrease fossil fuel usage and supports worldwide carbon emission reductions.