Theoretical design of heterogeneous catalysts by combinatorial computational chemistry approach: Application to Fischer-Tropsch synthesis

The combinatorial computational chemistry approach was applied to design new types of Fe-based catalysts, which can be used for the production of ecologically high-quality transportation fuels by the Fischer-Tropsch (FT) synthesis. For this purpose, the density functional theory (DFT) was used to investigate the adsorption of 10 intermediate species for methylene formation on Fe-based multi-component catalysts. The energetic, electronic and structural properties of these species on the catalyst surfaces were calculated. The detailed analysis of possible reaction mechanisms was performed from the comprehensive set of binding energies and structures. It was found that Mn, Mo, and Zr could be used as additional elements in the Fe-based catalysts, since one cannot observe a degradation of the adsorption properties of the active sites as well as showing a high sulfur tolerance. The obtained results are in agreement with available experimental data, thus confirming the validity of combinatorial computational chemistry approach. This also illustrates the role in which combinatorial computational chemistry approach can be used to provide data for discovering and designing new catalysts.