An experimental and ReaxFF-MD simulation study on effects of ferrocene on combustion characteristics of biodiesel-diesel blends

ZH Zhu and M Sui and YZ Duan and HC Zhang and FS Li and H Wang, ENERGY, 329, 136745 (2025).

DOI: 10.1016/j.energy.2025.136745

Biodiesel has high viscosity, leading to incomplete combustion when blended with diesel. Adding combustion catalysts has emerged as an effective method to mitigate these issues. Ferrocene possesses high oil solubility, making it suitable as a combustion catalyst, yet its influential mechanism on the combustion characteristics of biodiesel- diesel blends remains unclear. In this study, TG-FTIR-MS experiments and ReaxFF-MD simulations were conducted to systematically elucidate the impact of ferrocene on the pyrolysis, oxidation, pollutant emission characteristics of Jatropha biodiesel-diesel blends (BD50), as well as the dominant reaction mechanism. The findings indicate that ferrocene reduces the activation energy (Ea) of the pyrolysis and oxidation in the BD50 by 5.85 kJ/mol and 6.30 kJ/mol. Ferrocene promotes the hydrogen abstraction reaction of fuels with H in pyrolysis to produce more H2. Ferrocene boosts the oxidation process of BD50 by enhancing the hydrogen abstraction reactions of fuels with O2, center dot OH and center dot OOH. Ferrocene results in a 24.9 % reduction in CO emissions, a 21.9 % increase in NOx emissions, and a 19.53 % reduction in soot particle size. The findings provide theoretical

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