Comprehensive kinetic modeling of the Fischer Tropsch synthesis over the Ru–Co@C(Z-d)@void@CeO2 catalyst based on a molecular dynamics evaluated mechanism

Abstract

Fischer Tropsch synthesis (FTS) is a promising catalytic solution to achieve ultra-clean fuel in which catalyst has a significant role. Even though several kinetic models have been rendered for it, representing a new one based on a meticulous mechanism is noteworthy, particularly when employing a novel catalyst. Hence, in this work, molecular dynamic (MD) simulation is utilized to identify the appropriate pathway from the viewpoint of minimum energy of the elementary reactions. In this regard, we consider a majority of plausible FTS elementary reactions over Ru–CO@C(Z-d)@void@CeO2 (cobalt carbon-MOF based plus ruthenium and ceria with porous structure) catalyst, and by employing MD computations forward and reverse activation energy barrier values for each reaction are evaluated. Then, based on the minimum energy pathway (MEP), the appropriate mechanism is derived, which is inferred from the H-assisted CO dissociation pathway for the beginning step. Subsequently, a kinetic model is developed based on this mechanism, and the model parameters are correlated and optimized employing the genetic and Levenberg-Marquardt algorithms, respectively. In addition, we use various statistical methods to assess the significance of the model. For instance, the Mean Absolute Percentage Deviation (MAPD) of the correlated values from the experimental value is 4.46%. Additionally, the relative residual percentage (RR%) plots illustrate that 99% of the correlated data have less than a 10% deviation.