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首页> 外文期刊>Journal of Materials Chemistry, A. Materials for energy and sustainability >In silico screening of 4764 computation-ready, experimental metal-organic frameworks for CO2 separation
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In silico screening of 4764 computation-ready, experimental metal-organic frameworks for CO2 separation

机译：在计算机上筛选4764，可进行计算的，实验性的金属有机框架以进行CO2分离

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摘要

We report a molecular simulation study to screen 4764 computation-ready, experimental metal-organic frameworks (CoRE-MOFs) for CO2 separation from flue gas (CO2/N-2) and natural gas (CO2/CH4). Quantitative relationships are established, for the first time, between the metal type and adsorbent evaluation criteria (adsorption selectivity and capacity, working capacity and regenerability). It is found that alkalis exist in 75% of alkali-MOFs as nonframework ions or open metal sites, and 75% of alkaline-MOFs contain alkalines as open metal sites; thus alkali-and alkaline-MOFs exhibit high adsorption selectivity and large capacity. Combining selectivity, working capacity and regenerability, however, alkali- and alkaline-MOFs possess the lowest performance for CO2 separation. Among similar to 1000 lanthanide-based CoRE-MOFs, 50% contain lanthanides as open metal sites and have the highest performance. The best 30 CoRE-MOFs are identified for CO2/N-2 and CO2/CH4 separation, and they mostly contain lanthanides. Furthermore, we predict the breakthrough curves in two identified CoRE-MOFs and demonstrate their superior separation performance. This modeling study highlights the central importance of adsorbent evaluation by holistic criteria, and suggests that lanthanides could be interesting metals in the design of new MOFs for CO2 separation.
机译：我们报告了一项分子模拟研究，以筛选用于从烟气（CO2 / N-2）和天然气（CO2 / CH4）中分离出CO2的4764计算就绪的实验性金属有机框架（CoRE-MOF）。首次在金属类型和吸附剂评估标准（吸附选择性和容量，工作容量和可再生性）之间建立了定量关系。发现在碱金属金属氧化物中有75％以非骨架离子或裸露金属的形式存在，而碱金属金属氧化物中75％以碱金属为开放金属的存在。因此，碱金属和碱金属MOF表现出高吸附选择性和大容量。综合选择性，工作能力和可再生性，碱金属和碱金属MOF分离CO2的性能最低。在类似于1000个基于镧系元素的CoRE-MOF中，有50％包含镧系元素作为开放金属位点，并具有最高的性能。已鉴定出用于CO2 / N-2和CO2 / CH4分离的最佳30种CoRE-MOF，且其中大多数都含有镧系元素。此外，我们预测了两个已识别的CoRE-MOF的突破曲线，并展示了其卓越的分离性能。这项建模研究突出了通过整体标准评估吸附剂的核心重要性，并表明镧系元素可能是设计用于CO2分离的新型MOF的有趣金属。

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