Performance of metal-organic frameworks for CO2 capture from large-scale computational screening

doi:10.11949/j.issn.0438-1157.20181079

Abstract

Abstract:

The global greenhouse effect situation is becoming more and more serious, and there is an urgent need to research and develop high-performance materials that can be used for CO₂ capture. Metal?organic frameworks (MOFs) containing an inorganic unit of copper paddle-wheel (Cu₂(COO)₄) have excellent performance in CO₂ capture in low pressure region because of their coordinatively unsaturated Cu sites. However, large-scale computational screening work available so far mainly used conventional molecular force field, which cannot accurately describe the host-guest molecules involved in current study. Thus, on the basis of accurate molecular force fields derived from quantum mechanics calculations, grand canonical Monte Carlo simulation method was adopted to investigate CO₂ storage and CO₂/N₂ separation behaviors of 763 MOFs with Cu-OMS under ambient conditions. Not only were promising MOFs found through large-scale screening, but the established structure-performance relationships and the structural characteristics of high-performance materials were revealed, providing a theoretical foundation for design and synthesis of new materials for targeted applications.

Key words: metal-organic frameworks, open Cu sites, adsorption, separation, molecular simulation, large-scale screening

摘要：

全球性温室效应形势的日趋严重，迫切需要研究和开发可用于CO₂捕集的高性能材料。对于含有双铜船桨型片段(Cu₂(COO)₄)的MOF材料，因其结构中含有配位不饱和的Cu金属位点，在低压区域的CO₂捕获方面展现出优异的性能。目前，大规模计算筛选工作主要是基于传统的分子力场，无法对此类Cu-MOFs中主客体分子间的相互作用进行准确描述。基于量化计算获得的精确分子力场，利用Monte Carlo分子模拟方法考察了常温常压条件下763个基于Cu-OMS的MOF材料对CO₂存储和CO₂/N₂的分离行为。不仅筛选出潜在的高性能材料，而且揭示出了材料的结构与其性能之间的关系和具有优良性能的材料结构特征，可为面向特定应用的新材料设计和合成提供理论参考。

关键词: 金属-有机骨架材料, Cu开放金属位点, 吸附, 分离, 分子模拟, 大规模筛选

CLC Number:

TQ 028.8

Lei WANG, Guiying FANG, Qingyuan YANG. Performance of metal-organic frameworks for CO₂ capture from large-scale computational screening[J]. CIESC Journal, 2019, 70(3): 1135-1143.

王磊, 方桂英, 阳庆元. 金属-有机骨架材料CO₂捕获性能的大规模计算筛选[J]. 化工学报, 2019, 70(3): 1135-1143.

Figures/Tables 8

Table 1 Morse potential parameter for describing specific interactions between CO2 molecules and open Cu sites of MOFs

Atom pair	D₀/(kJ/mol)	R₀/nm	α
Cu-CO_2-O^[31]	1.0113	0.3313	10.5781

Fig.1 Comparison of simulated adsorption isotherms of N2 in Cu-BTC and Cu-TDPAT(a), ZJU-8a and ZJNU-40a(b) with experimental data

Fig.2 Gravimetric CO2 uptakes of 763 MOFs with Cu-OMS versus largest cavity diameter (LCD) (a), zero-coverage isosteric heat of adsorption (Qst0) (b) under ambient conditions

Fig.3 Relationships of CO2 uptake of 763 Cu-OMS-containing MOFs under ambient conditions with pore volume(a), fraction(b), accessible surface area(c) and adsorbility (AD)(d)(Uptakes are colored by value of AD in (a), (b) and (c))

Fig.4 Microscopic adsorption structures of CO2 molecules in MAJJUF and 298 K and 0.1 MPa

Fig.5 Relationship between CO2/N2 selectivity of 763 Cu-OMS-containing MOFs and 1/ΔAD at ambient conditions

Fig.6 CO2/N2 (15:85) separation performance of 763 MOFs with Cu-OMS at 298K and 0.1 MPa(Squares represent top 2 MOFs identified in this work; triangles denote some of best MOFs experimentally reported in literature)

Fig.7 Microscopic adsorption structures of CO2 and N2 molecules in NEYRIU and 298 K and 0.1 MPa(N2 molecule is colored by blue)

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Performance of metal-organic frameworks for CO₂ capture from large-scale computational screening

金属-有机骨架材料CO₂捕获性能的大规模计算筛选

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