Discovery of anion ‐pillared metal–organic frameworks for efficient SO2/CO2 separation via computational screening

AbstractAdsorptive removal of SO2 from its low-concentrated gas mixtures is significant to the health and environment. However, the on-demand discovery of such adsorbents remains a great challenge. Herein, a high-throughput computational screening for SO2/CO2 separation is performed in an anion-pillared metal –organic framework (MOF) database. As a proof-of-concept, SIFSIX-7-Cu, one of the computationally top-ranked MOFs, is identified and experimentally synthesized for the verification. The high SO2 uptake (14.7  mmol g−1), IAST selectivity (120 for a mixture of 0.2/99.8 molar ratio), and excellent balance between the regenerability (63.5%) and adsorbent performance score (36.3) make it superior to the performance of most reported adsorbents. This work not only provides an excellent candidate for SO2/CO2 separation, but also will facilitate the development of theoretical prediction-experimental verification methodology in the discovery of novel materials.
Source: AIChE Journal - Category: Science Authors: Tags: RESEARCH ARTICLE Source Type: research