The article discusses advancements in the production of hydrogen from bio-oil, offering a sustainable and clean energy source. Steam reforming of bio-oil is highlighted as a viable method for generating hydrogen without CO2 emissions. Catalyst selection plays a crucial role in this process, with a focus on cost-effective base metal alloys to enhance performance. Experimental studies have shown promising results with bimetallic and trimetallic single-atom alloy catalysts, such as Ni-Mg-Cr catalysts. These catalysts offer superior hydrogen production and mitigate issues like coke deposition. Additionally, density functional theory computations are being used to accelerate the design of stable, active, and coke-resistant catalysts for hydrogen production. The research aims to optimize catalysts for bio-oil dehydrogenation, potentially offering significant benefits in biofuel catalysis. By exploring the stability and activity of trimetallic single-atom alloy surfaces, researchers hope to uncover unexploited advantages for hydrogen production in the context of sustainable energy transition.