Theoretical Reaction Mechanism for Ammonia Synthesis

In this paper, reaction mechanism of ammonia synthesis is studied using Density Functional Theory method. A model reaction mechanism is chosen from the literature and simulation is carried out for each elementary steps. For this job, Optimization and Frequency calculation were carried out. The output file from frequency calculation generated thermochemical data which is required to calculate the reaction energy and the reaction rate in order to determine the raction mechanism for ammonia synthesis and the rate-limiting step