High-throughput computational screening of porous materials for CO₂ removal from Fischer–Tropsch synthesis

Abstract

Fischer–Tropsch synthesis is an important method for producing clean fuels and fine chemicals, but by-products such as CO₂ bring severe challenges of low energy utilization and air pollution in commercial-scale production. In this work, the competitive adsorption selectivity of CO₂ in a five-component gas mixture of tens of thousands of porous materials was calculated based on high-throughput screening and grand canonical Monte Carlo simulation. Seven promising CO₂-type adsorbents were obtained under equimolar and industrial components, among which RUBTAK03 had a higher adsorption selectivity between 65 and 75. The CO₂ adsorption capacity of KINNIG under a single component was 8.72 mmol/g at 298 K and 1 bar, surpassing most well-known metal–organic frameworks. This strong CO₂ capture performance originates from three-dimensional interlaced channels, fluorinated organic ligands, and ultra-micropores, including channels and cages. In particular, this type of porous material composed of organic ligands or inorganic pillars containing fluorine atoms achieves an efficient capture of CO₂ from air and industrial tail gas, providing theoretical guidance for the design of novel and efficient adsorbents.

Keywords

CO₂ removal / gas separation / high-throughput calculations / Monte Carlo simulations / porous materials

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2025 The Author(s). Materials Genome Engineering Advances published by Wiley-VCH GmbH on behalf of University of Science and Technology Beijing.