INVESTIGATION OF METHANATION AND HYDROCARBON CHAIN INITIATION ON IRON AND IRON CARBIDE FISCHER-TROPSCH CATALYSIS USING THE REAXFF REACTIVE FORCE FIELD

摘要

Fischer-Tropsch (FT) synthesis is an important industrial process that converts a mixture of hydrogen and carbon monoxide into hydrocarbons. Though widely used for nearly a century, it suffers from lacking precise detailed reaction mechanism, especially one that illustrates the product selectivity. Typical products of the process range from CH4 where Ni is used as catalyst, to high weighted, long chain hydrocarbon when Fe or Co is utilized.