Large-scale computational screening of metal–organic frameworks for D2/H2 separation

Wang, Fei; Bi, Zhiyuan; Ding, Lifeng; Yang, Qingyuan

doi:10.1016/j.cjche.2022.04.003

Cited by 4 publications

(6 citation statements)

References 52 publications

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“…In recent years, the exploration of the chemical composition, framework structure, synthesis approaches, and applications of Cu-MOFs has experienced continuous revolutions and developments, and many of them have gradually evolved into brilliant candidates for gas adsorption and separation. , Considering the numerous advantages mentioned above, the experimental Cu-MOF libraries along with 876 MOFs are delicately selected, which have a large pore size enough to accommodate CH 4 , covering an extensive range of structural and chemical characteristics. This library has also been successfully employed for large-scale screening of other systems, such as C 2 H 2 /CO 2 , H 2 /D 2 , and CO 2 /N 2 . − …”

Section: Resultsmentioning

confidence: 99%

Discovery of a Scalable Metal–Organic Framework with a Switchable Structure for Efficient CH₄/N₂ Separation

et al. 2023

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Discovering optimum materials to realize an efficient CH 4 /N 2 mixture is of vital industrial significance but scientifically challenging. To solve this key obstacle, an efficient strategy from theoretical screening to scalable synthesis was thus proposed. A large-scale computational screening was first executed to identify high-performance adsorbents for CH 4 /N 2 separation from the experimental copper metal−organic framework (Cu-MOF) libraries. A series of MOFs with kagome-type lattice characteristics were computationally defined as candidates with good CH 4 /N 2 selectivity. As a proof-of-concept example, one of the candidates (SIWPAS) was further prepared in an experiment. Intriguingly, the pore sizes can be precisely regulated by altering the degassing temperature to induce the dynamic switch of the initial two-dimensional (2D) framework, further enhancing the separation performance for CH 4 /N 2 . The obtained selectivity of 15.0 at 298 K and 1.0 bar is consistent with the simulation prediction value, which is also one of the highest values presently. Meanwhile, the CH 4 /N 2 uptake ratio of 7.5 (298 K and 1.0 bar) and comprehensive separation performance index sorbent selection parameter (Ssp) of 283.0 are higher than those of all materials as yet. Significantly, the scalable continuous synthesis of this MOF was finally realized with the highest space-time yield (STY) of 18982 kg m −3 day −1 for all 2D MOFs with the aid of the process intensification approach based on high gravity technology. As a foremost finding, this work not only greatly shortens the discovery period of high-performance MOF materials but also effectively promotes their practical applications.

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Section: Resultsmentioning

confidence: 99%

Discovery of a Scalable Metal–Organic Framework with a Switchable Structure for Efficient CH₄/N₂ Separation

et al. 2023

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“…Each GCMC simulation cycle consisted of 1 × 10 6 equilibrium cycles and 1 × 10 6 production cycles for ensemble averaging. In each cycle, we performed random insertion, rotation, translation, and sequential score exchange Monte Carlo moves . All simulations were carried out using our internally developed program, HT-CADSS .…”

Section: Methodsmentioning

confidence: 99%

“…For elements not covered by the DREIDING force field, we used parameters provided by the universal force field (UFF) . In previous research, the CH 4 adsorption and separation performance in MOFs simulated by the DREIDING + UFF force field demonstrated good agreement with the experimental data, even for MOFs with open metal sites. , This reliability has made it a preferred choice in various high-throughput screening studies of MOFs for CH 4 adsorption and separation applications. − Detailed parameter information can be found in Table S2. Each GCMC simulation cycle consisted of 1 × 10 6 equilibrium cycles and 1 × 10 6 production cycles for ensemble averaging.…”

Section: Methodsmentioning

confidence: 99%

“…In each cycle, we performed random insertion, rotation, translation, and sequential score exchange Monte Carlo moves. 39 All simulations were carried out using our internally developed program, HT-CADSS. 43 Notably, the adsorption isotherm of the singlecomponent Cu-BTC, 44,45 ZIF-69, 46 and Mg-MOF-74 47 simulated using this force field exhibited excellent agreement with experimental data, underscoring the accuracy of the GCMC simulations, as shown in Figures S2−S4.…”

Section: Molecular Simulationmentioning

confidence: 99%

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MOF-GRU: A MOFid-Aided Deep Learning Model for Predicting the Gas Separation Performance of Metal–Organic Frameworks

Li,

Situ,

Ding

et al. 2023

ACS Appl. Mater. Interfaces

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“…For MUXJAQ01, H 2 , and D 2 will be adsorbed on the same position in the pore channel (Figure S18), which indicates that there is direct competition for the adsorption position between H 2 and D 2 , similar to the findings in the literature. 72 This adsorption behavior is called competitive adsorption. However, in KEVFUO, D 2 and H 2 are adsorbed in different positions (Figure 4A), which can be called independent adsorption.…”

Section: Top-performing Mofsmentioning

confidence: 99%

High dynamic separation performance of metal–organic frameworks forD₂/H₂: Independent or competitive adsorption?

Li,

Situ,

Guan

et al. 2023

AIChE Journal

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Most traditional D2/H2 separation techniques are energy‐intensive with low efficiency. Metal–organic frameworks (MOFs) provide a promising solution for D2/H2 separation due to their excellent chemical and structural characteristics. Here, machine learning‐assisted high‐throughput computational screening was employed to identify the high‐performance MOFs for the dynamic D2/H2 separation. Extensive data analysis reveals that there were two adsorption behaviors in the optimal MOFs, independent adsorption and competitive adsorption, and the independent adsorption was favorable for the preferential adsorption of D2. To quantify these two adsorption behaviors, we introduced and defined overlap degree (OD) and independence degree (ID), and developed a software for the rapid assessment of OD/ID. After batch simulation of the breakthrough curves of 2000 optimal MOFs, ~80% MOFs exhibited independent occupancy, confirming its contribution to good dynamic separation capabilities. This work provides a new idea for designing MOFs with independent adsorption behavior to improve the dynamic separation performance of hydrogen isotopes.

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Large-scale computational screening of metal–organic frameworks for D2/H2 separation

Cited by 4 publications

References 52 publications

Discovery of a Scalable Metal–Organic Framework with a Switchable Structure for Efficient CH₄/N₂ Separation

Discovery of a Scalable Metal–Organic Framework with a Switchable Structure for Efficient CH₄/N₂ Separation

MOF-GRU: A MOFid-Aided Deep Learning Model for Predicting the Gas Separation Performance of Metal–Organic Frameworks

High dynamic separation performance of metal–organic frameworks forD₂/H₂: Independent or competitive adsorption?

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Large-scale computational screening of metal–organic frameworks for D2/H2 separation

Cited by 4 publications

References 52 publications

Discovery of a Scalable Metal–Organic Framework with a Switchable Structure for Efficient CH4/N2 Separation

Discovery of a Scalable Metal–Organic Framework with a Switchable Structure for Efficient CH4/N2 Separation

MOF-GRU: A MOFid-Aided Deep Learning Model for Predicting the Gas Separation Performance of Metal–Organic Frameworks

High dynamic separation performance of metal–organic frameworks forD2/H2: Independent or competitive adsorption?

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Discovery of a Scalable Metal–Organic Framework with a Switchable Structure for Efficient CH₄/N₂ Separation

Discovery of a Scalable Metal–Organic Framework with a Switchable Structure for Efficient CH₄/N₂ Separation

High dynamic separation performance of metal–organic frameworks forD₂/H₂: Independent or competitive adsorption?