摘要
Metal–organic frameworks (MOFs) have been extensively studied on adsorptive desulfurization for their unique physical properties. However, the numbers of MOFs are increasing, and experimental research on screening ideal candidates for desulfurization is relatively not feasible. The high-throughput screening method was used to evaluate the top-performing MOFs for deep desulfurization. The uptake and selectivity of thiophene were computed based on the selected 716 MOF candidates in model fuels with the typical concentration of 224.6 ppmw (calculated by weight) at 293.15 K. The difference between GCMC and Henry selectivity indicated that the criteria of adsorption performance under the real conditions could not be simply evaluated with Henry selectivity. Based on the results, we chose two representatives to calculate pure thiophene and n-octane, as well as their mixture isotherms. These results highlight the importance of the structure–property relationship of potential MOFs for adsorptive desulfurization.
摘要译文
金属有机骨架（MOFs）因其独特的物理性能而在吸附脱硫方面得到了广泛的研究。然而，MOF的数量正在增加，并且筛选理想脱硫候选物的实验研究相对不可行。高通量筛选方法用于评估深度脱硫性能最佳的MOF。根据模型燃料中716个MOF候选物（在293.15 K下的典型浓度为224.6 ppmw（以重量计算））计算噻吩的吸收和选择性。GCMC和Henry选择性之间的差异表明，在不能用亨利选择性简单地评估真实条件。根据结果，我们选择了两个代表来计算纯噻吩和正辛烷，以及它们的混合等温线。这些结果突显了潜在MOF的结构-性质关系对于吸附脱硫的重要性。
Shengjie Lu[1];Yueyang Xu[2];Xiaobin Zhang[3];Yongping Zeng[*][1]. High-Throughput Screening of Computation-Ready Experimental-MOFs for Adsorptive Desulfurization[J]. Industrial & Engineering Chemistry Research, 2020,59(25): 11681-11690