ReaxFF study of the decarboxylation of methyl palmitate over binary metallic nickel-molybdenum catalysts

Biodiesel has emerged as a possible replacement for fossil-based fuels, particularly in the transportation industry. Because of its high oxygen content, it has several limitations including high viscosity, pour point and cloud point. Converting biodiesel to hydrocarbons is one method of improving the poor flow properties. In this study, Reactive Force Field (ReaxFF) molecular dynamics was used to study the decarboxylation of methyl palmitate on α-NiMoO4, β-NiMoO4 and Ni3Mo catalysts. The results show that the reactions are faster in the presence of α-NiMoO4 and β-NiMoO4, and the number of stable products, carbon dioxide and ethene was higher than they were without the catalyst. With Ni3Mo catalyst, there is rapid initial formation of CO2 and C2H4 until a maximum is reached followed by a decrease in their quantity. The C2H4 was found to decompose to C2H2 and H2 while CO2 was reduced to CO. All reactions were found to follow first-order kinetics, from which the activation energies (Ea) were determined. The Ea drops from 36.89 kcal/mol for uncatalyzed reaction to 25.66, 19.34 and 11.69 kcal/mol for the α-NiMoO4, β-NiMoO4 and Ni3Mo catalysed reactions, respectively. The Ni3Mo catalysed system's Ea was also closest to the experimentally reported value of 10.11 kcal/mol [1].