What Can We Learn from DFT Calculations in Heterogeneous Catalysis

It has been shown in the last twenty years or so that density functional theory (DFT) calculations are extremely useful for heterogeneous catalysis. In this talk, I will briefly cover some of our contributions to the understanding of heterogeneous catalysis using DFT approaches. I will mainly focus on two examples, (i) the methane selectivity in FischerTropsch synthesis and (ii) α–olefin selectivity in Fischer-Tropsch synthesis, to show that DFT calculations are of great importance to understand complicated systems in heterogeneous catalysis. In addition, I will show that DFT approaches can be used to rationally design novel catalysts using amide hydrogenation as an example.