Discovery of New Zeolites for H2S Removal through Multi-scale Systems Engineering

摘要

Removal of H2S from industrialgas mixturesis important to avoid operational hazards, and to meet stringent environmental regulationto curb H2S emission. Zeolites are microporous materialswhich have shown excellent potential as adsorbents for molecular gas separation, and can be applied for separating H2S from other gases. We apply a multi-scale systems engineering framework to discover or identify highly selective, feasible and cost-effective zeolites for pressure swing adsorption (PSA)-based H2S separation. Using the in silico framework, several new and cost-effective zeolites are identified for adsorption-based H2S separation. We demonstrate the applicability of the multi-scale approach for H2S separation fromrepresentative binary gas mixtures such as acid gas (H2S/CO2), tail gas (H2S/N2), and natural gas (H2S/CH4). A key component of the proposed approach is an efficient and hierarchical computational screening that combines selection of materials with advanced process optimization. We anticipate that this approach is suitable for the discovery of novel materials for other molecular gas separation of industrial importance.