Combinatorial computational chemistry approach as a promising method for design of Fischer–Tropsch catalysts based on Fe and Co

Abstract The combinatorial computational chemistry approach was applied to design new types of catalysts, which can be used in the Fisher–Tropsh (FT) synthesis for the production of ecologically high-quality transportation fuels. For this purpose, the density functional theory (DFT) was used to investigate the CO adsorption on Fe- and Co-based multi-component catalysts. The energetic, electronic and structural properties of CO on the catalyst surfaces were calculated. It was found that Mn, Mo, and Zr could be used as additional elements in the Fe- and Co-based catalysts, since one cannot observe a degradation of the adsorption properties of the active sites as well as showing a high sulfur tolerance. For the Co-based catalyst, the same tendency is also found in the case of the Si promoter. The obtained results are in agreement with available experimental data that confirmed the validity of combinatorial computational chemistry approach.