当前位置: X-MOL 学术ACS Appl. Mater. Interfaces › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
High-Throughput Screening of MOF Adsorbents and Membranes for H2 Purification and CO2 Capture.
ACS Applied Materials & Interfaces ( IF 8.3 ) Pub Date : 2018-09-19 , DOI: 10.1021/acsami.8b12746
Gokay Avci 1 , Sadiye Velioglu 1 , Seda Keskin 1
Affiliation  

Metal organic frameworks (MOFs) have emerged as great adsorbent and membrane candidates for separation of CO2/H2 mixtures. The main challenge is the existence of thousands of MOFs, which requires computational screening methods to identify the best materials prior to experimental efforts. In this study, we performed high-throughput computational screening of MOFs to examine their adsorbent and membrane performances for CO2/H2 separation. Grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations were used to compute various adsorbent and membrane performance metrics of 3857 MOFs. CO2/H2 adsorption selectivities of MOFs at pressure swing adsorption (PSA) and vacuum swing adsorption (VSA) conditions were calculated to be in the range of 2.5-25 000 and 2.5-85 000, respectively, outperforming many zeolite adsorbents. Correlations between the ranking of MOF adsorbents at the PSA and VSA conditions were examined. H2/CO2 selectivities and H2 permeabilities of MOF membranes were computed as 2.1 × 10-5-6.3 and 230-1.7 × 106 Barrer, respectively. A high number of MOF membranes was identified to surpass the upper bound defined for polymers due to high gas permeabilities of MOFs. Structure-performance relations revealed that MOFs with narrow pore sizes and low porosities are the best adsorbent materials for separation of CO2 from H2, whereas MOFs with large pore sizes and high porosities are the best membrane materials for selective separation of H2. Our results will guide the selection of MOF adsorbents and membranes for efficient H2 purification and CO2 capture processes.

中文翻译:


用于 H2 纯化和 CO2 捕获的 MOF 吸附剂和膜的高通量筛选。



金属有机框架 (MOF) 已成为分离 CO2/H2 混合物的重要吸附剂和膜候选材料。主要挑战是存在数千个 MOF,这需要计算筛选方法来在实验之前确定最佳材料。在本研究中,我们对 MOF 进行了高通量计算筛选,以检查其用于 CO2/H2 分离的吸附剂和膜性能。使用大正则蒙特卡罗 (GCMC) 和分子动力学 (MD) 模拟来计算 3857 MOF 的各种吸附剂和膜性能指标。 MOF在变压吸附(PSA)和变真空吸附(VSA)条件下的CO2/H2吸附选择性经计算分别在2.5-25 000和2.5-85 000范围内,优于许多沸石吸附剂。研究了 PSA 和 VSA 条件下 MOF 吸附剂排名之间的相关性。 MOF 膜的 H2/CO2 选择性和 H2 渗透性经计算分别为 2.1 × 10-5-6.3 和 230-1.7 × 106 Barrer。由于 MOF 的高透气性,大量 MOF 膜被认为超过了聚合物定义的上限。结构-性能关系表明,窄孔径和低孔隙率的MOFs是分离CO2和H2的最佳吸附材料,而大孔径和高孔隙率的MOFs是选择性分离H2的最佳膜材料。我们的结果将指导 MOF 吸附剂和膜的选择,以实现高效的氢气纯化和二氧化碳捕获过程。
更新日期:2018-09-07
down
wechat
bug