The Fischer–Tropsch process is a chemical reactions that converts a mixture of carbon monoxide and hydrogen(so-called syngas)into liquid hydrocarbons.It was first developed by Franz Fischer and Hans Tropsch in 1925.Fischer-Tropsch Fe-based catalyst have been extensively used in industrial practice(in Sasol,Institute of Coal Chemistry and Synfuels China etc.)due to their high activity,stability and much cheaper price(compared to Co and Ru).In this talk,combining with our experimental work,I will present the progress of theoretical study on Fe-based catalysts from iron metal to iron oxides to iron carbides.First,the detailed benchmark for density functional theory(DFT)on these strongly correlated systems will be discussed.Second,the structural model of Fe-catalysts from nanoparticles to surface with their reaction properties will be presented in details.Finally,the new Fe-based catalysts systems will be predicted in theory,and then we are trying to confirm in our new international research center(Syncat@Beijing).