Investigation on the interaction and redox kinetics of the ethyl butyrate‑copper oxide system based on ReaxFF research

Biodiesel's pyrometallurgy exhibits good development prospects in e-waste recycling, with ethyl butyrate (C₆H₁₂O₂) potentially serving as a biodiesel. However, its chemical mechanism in the smelting process is still unclear. In our research, the reactive force field molecular dynamics (ReaxFF MD) method is utilized to study the high-temperature conversion mechanism of C₆H₁₂O₂ in the CuO environment. The results reveal that C₆H₁₂O₂ undergoes multi-step conversion at high temperatures. The mechanism was elucidated by analyzing the product distribution and mapping the chemical reaction network. Specifically, C₆H₁₂O₂ undergoes the conversion of C₆H₁₂O₂ → C₂H₄/C₃H₇COOH → CO/H₂O. The reductive products interact with CuO to form a Cu-OH structure, reducing CuO to Cu. The study also quantitatively examines the impact of the oxygen coefficient on the redox reaction. As it increases, the decomposition rate of ethyl butyrate increases as well. After a certain point, there is no significant difference in the proportion of product generation paths.