Computational screening of hydrophobic metal–organic frameworks for the separation of H<sub>2</sub>S and CO<sub>2</sub> from natural gas

Qiao, Zhiwei; Xu, Qisong; Jiang, Jianwen

doi:10.1039/c8ta04939d

Cited by 101 publications

(85 citation statements)

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“…To quantify separation performance, several metrics were calculated from the simulation results, including C 2 H 6 working capacity (

normalΔ N_{C_{2} H_{6}}

), C 2 H 6 /C 2 H 4 selectivity (

S_{C_{2} H_{6} / C_{2} H_{4}}

), regenerability ( R ), and trade‐off between

S_{C_{2} H_{6} / C_{2} H_{4}}

and

normalΔ N_{C_{2} H_{6}}

(TSN) 33 :

S_{C_{2} H_{6} / C_{2} H_{4}} = ((), x_{C_{2} H_{6}} / x_{C_{2} H_{4}}) / ((), y_{C_{2} H_{6}} / y_{C_{2} H_{4}})

normalΔ N_{C_{2} H_{6}} = N_{C_{2} H_{6}}^{adsp} - N_{}

…”

Section: Methodsmentioning

confidence: 99%

In silico screening and design strategies of ethane‐selective metal–organic frameworks for ethane/ethylene separation

Tang

Jiang

2020

AIChE Journal

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C 2 H 6 /C 2 H 4 separation is one of the most crucial processes in the chemical industry and currently practiced by energy-intensive distillation technology. As an alternative, adsorption-based separation is considered as technically feasible and economically viable, and there has been considerable interest to develop advanced adsorbents for C 2 H 6 /C 2 H 4 separation. In this study, we computationally screen a large set (12020) of metal-organic frameworks (MOFs) to identify top-performing candidates for selective adsorption of C 2 H 6 over C 2 H 4. Quantitative relationships are established between the adsorption performance metrics (C 2 H 6 working capacity and C 2 H 6 /C 2 H 4 selectivity) and the structural descriptors (pore size, surface area, and porosity), as well as isosteric heat. We identify 16 top-performing MOFs with C 2 H 6 /C 2 H 4 selectivity ≥ 2.16 and C 2 H 6 working capacity ≥ 0.54 mol/kg, which are superior to a benchmarked MOF (ZJU-120a). It is revealed that pore geometry (both size and shape) are the key factors governing C 2 H 6-selective adsorption. From topological analysis, the most common topologies are found. Finally, six design strategies are proposed: regulating topology, catenating framework, adding aromatic ring, pillar-layering framework, substituting metal node, and imposing flexibility. Each strategy is elaborated with examples for boosting separation performance. These strategies offer bottom-up guidelines for the rational design of new MOFs towards high-performance C 2 H 6 /C 2 H 4 separation.

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“…To quantify separation performance, several metrics were calculated from the simulation results, including C 2 H 6 working capacity (

normalΔ N_{C_{2} H_{6}}

), C 2 H 6 /C 2 H 4 selectivity (

S_{C_{2} H_{6} / C_{2} H_{4}}

), regenerability ( R ), and trade‐off between

S_{C_{2} H_{6} / C_{2} H_{4}}

and

normalΔ N_{C_{2} H_{6}}

(TSN) 33 :

S_{C_{2} H_{6} / C_{2} H_{4}} = ((), x_{C_{2} H_{6}} / x_{C_{2} H_{4}}) / ((), y_{C_{2} H_{6}} / y_{C_{2} H_{4}})

normalΔ N_{C_{2} H_{6}} = N_{C_{2} H_{6}}^{adsp} - N_{}

…”

Section: Methodsmentioning

confidence: 99%

In silico screening and design strategies of ethane‐selective metal–organic frameworks for ethane/ethylene separation

Tang

Jiang

2020

AIChE Journal

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“…Such increased responses were also observed for H 2 S on ZIF-71 covered WO 3 sensors 230 and were attributed to enhanced analyte adsorption onto the ZIF-71. 231 Besides framework composition, the pore size of MOFs 232 and zeolites 233 can also be adjusted by encapsulation of ions or nanoparticles in their pores. For instance, the selectivity of a ZnO sensor coated with ZIF-71 was tuned by incorporation of silver nanoparticles.…”

Section: Pore-size Controlmentioning

confidence: 99%

Highly selective gas sensing enabled by filters

et al. 2021

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“…Here it is important to discuss the role of simulated R% values in high-throughput computational screening of MOFs. In large-scale screening of MOFs, different adsorbent performance evaluation metrics 48 such as capacity, 5,49 selectivity, 21 and the APS 22 have been used for the identification of the top adsorbents. We recently showed that focusing on MOFs having R% 4 85% and then ranking them based on APSs is a good strategy to identify the most promising MOF adsorbents since several MOFs with high selectivities suffer from low R%.…”

Section: Materials Advances Papermentioning

confidence: 99%

Revealing the effect of structure curations on the simulated CO₂ separation performances of MOFs

Velioğlu

Keskın

2020

Mater. Adv.

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Computational screening of hydrophobic metal–organic frameworks for the separation of H₂S and CO₂ from natural gas

Abstract: A computational study is reported to screen metal–organic frameworks for H2S and CO2 separation from natural gas under humid conditions.

Cited by 101 publications

References 50 publications

In silico screening and design strategies of ethane‐selective metal–organic frameworks for ethane/ethylene separation

In silico screening and design strategies of ethane‐selective metal–organic frameworks for ethane/ethylene separation

Highly selective gas sensing enabled by filters

Revealing the effect of structure curations on the simulated CO₂ separation performances of MOFs

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Computational screening of hydrophobic metal–organic frameworks for the separation of H2S and CO2 from natural gas

Abstract: A computational study is reported to screen metal–organic frameworks for H2S and CO2 separation from natural gas under humid conditions.

Cited by 101 publications

References 50 publications

In silico screening and design strategies of ethane‐selective metal–organic frameworks for ethane/ethylene separation

In silico screening and design strategies of ethane‐selective metal–organic frameworks for ethane/ethylene separation

Highly selective gas sensing enabled by filters

Revealing the effect of structure curations on the simulated CO2 separation performances of MOFs

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Product

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Computational screening of hydrophobic metal–organic frameworks for the separation of H₂S and CO₂ from natural gas

Revealing the effect of structure curations on the simulated CO₂ separation performances of MOFs