Performance of Transition Metal Catalysts Based on Initial Predictor for Fischer Tropsch Reaction

Performance of transition metal catalysts based on initial predictor for Fischer Tropsch reaction

Authors: Sumegha Godara¹, Suraj Gyawali¹ and Dr. Daniela S. Mainardi²

¹Institute for Micro-manufacturing, Louisiana Tech University

                     ²Institute for Micro-manufacturing, Chemical Engineering, Louisiana Tech University

All Fischer-Tropsch mechanisms known to date begin with the adsorption of carbon monoxide followed by its dissociation on a given catalysts surface. Cluster models of Co, Fe, Ni, Pd, Pt, and Ru have been explored using Density Functional Theory. Carbon monoxide adsorption energies were calculated for adsorption on all possible catalytic sites, and the most preferred CO adsorption sites were found in each case. An initial predictor that can be used to anticipate potentially effective catalysts was identified as a percentage difference, using CO adsorption energy results in combination with CO dissociation energies from the previously found sites. A greater catalysts performance is expected when that percentage difference is maximized. On pure clusters, the predictor indicates that ruthenium is expected to be the best catalyst followed by cobalt, in very good agreement with the current knowledge in this field. Hydrogen assisted CO adsorption and formation of hydrocarbons is under study.

Thus, this work presents a mechanism to quickly explore the natural potential of a catalyst material to break the CO bond. The predictor presented here can guide the synthesis of new catalysts, involving modifications of known and currently used catalysts for the Fischer-Tropsch process, and investigations on catalysis in general.