(193h) Performance of Transition Metal Catalysts Based on Initial Predictor for Fischer Tropsch Reaction | AIChE

(193h) Performance of Transition Metal Catalysts Based on Initial Predictor for Fischer Tropsch Reaction


Godara, S. - Presenter, Louisiana Tech university
Gyawali, S., Louisiana Tech University
Mainardi, D. S., Louisiana Tech University

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.