Boosting Hydrogen Production by Tuning Ni Coordination State in LaFeO ₃ Perovskite Catalysts from Toluene Steam Reforming

Ni-loaded perovskite catalysts are one of the most promising catalytic materials for industrial applications and have received a great deal of attention in the field of steam reforming of biomass tar into hydrogen (H2). In this study, the Ni-LaFeO3 catalysts with different Ni coordination states were comparatively analyzed in terms of toluene steam-reforming performances. A significant correlation was found between support Ni (NiSup) ratio and H2 yield, with a NiSup ratio of 64.68% corresponding to the highest hydrogen yield of 171.35 mmol of H2/g of toluene (conversion rate of 93.88%). In-situ DRIFTS experiments and DFT calculations demonstrated that NiSup could promote the adsorption of toluene and the desorption of −COO*─a key intermediate of the rate-determining step─thereby enhancing catalytic activity and hydrogen yield. This finding confirms the effect of the Ni coordination state on catalytic activity and provides an important pathway for Ni-based perovskite catalyst design to support biomass-derived hydrogen production.