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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...
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