Screening of desulfurization adsorbent in metal-organic frameworks: A classical density functional approach

High-throughput screening of desulfurization adsorbent has been implemented by introducing a classical density functional theory (CDFT). The screening is focused on the adsorption capacity of dibenzothiophene (DBT) in 458 types of metal-organic frameworks (MOFs). Comparing to the state of art desulfurization adsorbent, the best MOF for low concentration (BMLC) shows an uptake 27 times of HKUST-1 while the best MOF for high concentration (BMHC) shows an uptake twice of HKUST-1. Hierarchical porous structure has been found in BMLC and BMHC, respectively. According to the radial distribution function, a layered adsorption mechanism has been found in BMLC instead of BMHC; and the thermodynamic differences between BMLC and BMHC can be understood by this lamellar adsorption mechanism. (C) 2015 Elsevier Ltd. All rights reserved.