Exploring the potential of perovskite LaBO3 (B = Co, Fe, Cu, Al) as an efficient and durable hydrogen production catalyst for methanol steam reforming: Experimental and DFT studies

To explore the potential of perovskite as a highly efficient and durable catalyst for methanol steam reforming, we introduced LaBO3 (B = Co, Fe, Cu, Al) perovskite catalysts. Among them, LaCoO3 exhibited significant methanol conversion efficiency (100 %) and a hydrogen production rate of 7.86 mol/min/gcat, maintaining stability for over 40 h at 700 °C. Compared to other perovskite catalysts in the lanthanoid series, LaCoO3 demonstrated outstanding long-term stable catalytic performance. Theoretical calculations indicated that the dehydrogenation of CH3O to CH2O (the rate-determining step) avoids methanol decomposition into methane and coke, ensuring its lasting stability. The combination of experimental results and mechanistic calculations substantiated the potential of perovskite LaCoO3 as an excellent catalyst. [Display omitted] •The perovskite catalyst LaCoO3 demonstrates high efficiency and thermal stability during prolonged experimental testing.•Through density functional theory (DFT) calculations, a thorough systematic analysis of the methanol steam reforming reaction mechanism and reaction rates on the surface of the perovskite catalyst LaCoO3 has been conducted.•The combination of experimental results and mechanistic calculations confirms the potential of LaCoO3 as an excellent catalyst. In this study, LaBO3 (B = Co, Fe, Cu, Al) perovskite catalysts were introduced for Methanol Steam Reforming (MSR). Results showed that LaCoO3 displayed a 100 % methanol conversion efficiency and a notable hydrogen production rate of 7.86 mol/min/gcat, maintaining stability for more than 40 h at 600 °C. Theoretical computations indicate that the CH3O dehydrogenation to CH2O (a rate-determining process) occurs without methanol breaking down into methane and coke, thus ensuring its long-lasting stability. The fusion of experimental findings with theoretical forecasts underscores the prowess of LaCoO3 as a remarkable perovskite catalyst and its extensive possibilities in the realm of methanol hydrogen generation.