Development of BaO/Nd2O3/Co catalyst for efficient hydrogen-based fuels production via inverse design strategy

Hydrogen is considered one of the most promising energy carriers, allowing for more sustainable and efficient energy solutions. However, hydrogen storage remains a formidable challenge in utilizing hydrogen to generate clean energy. To overcome these challenges, various hydrogen-based storage materials have been explored. Ammonia is currently regarded as a preeminent candidate due to its high hydrogen content and energy density. Herein, we report the development of a cobalt-based catalyst loaded with barium and neodymium oxide promoters, featuring an inverse oxide/metal configuration, for hydrogen-based fuels production. Unlike conventional supported catalysts, in which the metal is dispersed on the support, the inverse catalyst design involves loading promoters onto the metal, forming an oxide-on-metal structure with enhanced metal–oxide interfacial interactions. The developed catalyst exhibited high catalytic activity for ammonia synthesis, outperforming the commercial fused iron catalyst. Moreover, it exhibited superior performance in ammonia decomposition and carbon oxides hydrogenation, confirming its versatility. Comprehensive characterization studies have revealed that the inverse oxide/metal structure induces strong electronic interactions between cobalt and promoter oxides, facilitating reactant activation and thereby improving catalytic performance. This study demonstrates that the inverse oxide/metal design represents a rational strategy for developing efficient catalysts, offering a pathway toward sustainable hydrogen-based fuels production under environmentally friendly conditions. • A novel BaO/Nd 2 O 3 /Co catalyst with an inverse oxide/metal configuration. • A superior catalyst for NH 3 synthesis and decomposition, and CO x hydrogenation. • An inverse oxide/metal configuration enables strong electronic interactions. • A promising catalyst design strategy for low-carbon hydrogen-based fuels production.