Materials Today Communications
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2025
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IF 4.5
Jiahua Cheng,Linya Fei,Xiaoqing Zhou,Beibei Lu,Zhihui Zhang,Le Chen,Guojian Ji
UiO-66 and its functionalized derivatives (UiO-66-X, X = -OH, -NO 2 , -NH 2 ) were successfully synthesized via a solvothermal method, and their structural integrity and functionalization were confirmed. Hydrogen adsorption experiments and Grand Canonical Monte Carlo (GCMC) simulations demonstrated that UiO-66-OH exhibited the highest hydrogen adsorption capacity. At 300 K and 1 bar, its experimental adsorption capacity reached 0.0301 wt%, representing increases of 29.18 %, 3.44 %, and 19.92 % compared to UiO-66, UiO-66-NH 2 , and UiO-66-NO 2 , respectively. At 77 K and 20 bar, its simulated adsorption capacity reached 2.352 wt%, surpassing UiO-66-NH 2 (2.229 wt%) and UiO-66-NO 2 (1.927 wt%). This superior performance is attributed to optimized pore structure and enhanced functional group interactions, providing new insights for optimizing hydrogen storage in UiO-66 materials.
研究领域:
材料科学
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化学工程
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DOI
高影响因子
APPLIED SURFACE SCIENCE
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2023
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IF 6.7
Xiangyuan Deng,Yun Liao,Meng Wang,Detao Xiao
Radon (Rn) is an important contributing factor to lung cancer. Activated carbon (AC) is currently the only Rn adsorbent for industrial applications. However, the effect of the key pore size of AC on Rn adsorption remains unclear, and enhancement of the Rn adsorption performance when using AC is still a challenge. In this work, grand canonical Monte Carlo (GCMC) simulations were performed to simulate the Rn adsorption ability of AC with different pore sizes. The adsorption selectivity of AC with pore sizes from 0.42 nm to 0.60 nm for Rn in the atmospheric environment was much greater than that for nitrogen and oxygen. The Rn adsorption performance was also investigated using KOH-modified activated carbon (KAC) with different pore sizes experimentally prepared using high-temperature roasting. The results showed that when the pore volume of KAC was significantly increased to approximately 0.55 nm, the Rn adsorption performance was obviously improved. Its adsorption coefficient reached 6.50 ± 0.11 m 3 kg −1 , which was 46.7 % higher than that of AC. After heating and regeneration in air, the Rn adsorption performance of KAC was basically unchanged. Combined with the comparative analysis using theoretical and experimental results, the relationship between the Rn adsorption performance of KAC and the pore volume at 0.55 nm is determined, and the accuracy of the GCMC calculation results was substantiated. This research provides a theoretical basis and an experimental method for improving the Rn adsorption performance of AC.
研究领域:
环境科学
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材料科学
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DOI
高影响因子
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
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2026
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IF 9.2
Shanshan Li,Qingrong Zheng
A convenient method that can accurately calculate adsorption equilibrium data of hydrogen on MOFs is crucial to practical applications. The storage density of hydrogen on a target ship was employed to screen suitable adsorbents from ZIFs via GCMC simulations conducted to quantitatively evaluate the influences from the main textural parameters. ZIF-8 was selected to measure adsorption isotherms of nitrogen and hydrogen. A modified adsorption model was developed by comparing the accuracies of two Langmuirian equations. It shows that adsorption capacities of hydrogen on the ZIFs almost linearly increase in the specific surface areas and micro-pore volumes, and Tóth equation had higher prediction accuracies. By introducing the main textural parameters as the influencing factor, the adsorption model for ZIF-8 only resulted in a mean relative error about 0.12%. It suggests that the methodology presented is worth investigating for analyzing hydrogen adsorption on other categories of MOFs.
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高影响因子
APPLIED SURFACE SCIENCE
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2024
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IF 6.3
Huiyuan Cheng,Jingwei Hu,Zihan Liu,Guangping Lei,Guojun Xi,Yayun Zhang,Hantao Liu,Xuhuan Guo,Huiyun Ren
Developing novel adsorbents for CO 2 capture and separation offers an efficient approach to relieving global environmental problems. To promote CO 2 capture from flue gas, novel Cr 3 O@MIL-101(Cr) composites was synthesized through packing [Cr 3 O(HCOO) 6 (H 2 O) 3 ]NO 3 into MIL-101(Cr) cages. The resultant composite Cr 3 O@MIL-101(Cr) presents higher CO 2 uptakes at lower pressure ranges, benefiting from the increased content of unsaturated Cr(III) ions and micropores relative to MIL-101(Cr). Meanwhile, IAST selectivity for CO 2 /N 2 mixture reached 50.2 under standard temperature and pressure, outperforming most of the reported materials. Further GCMC simulations reveal that the synergistic effect of [Cr 3 O(HCOO) 6 (H 2 O) 3 ] + , NO 3 − and MIL-101 (Cr) could effectively facilitate the interactions with CO 2 molecules and hinder N 2 molecules from approaching the optimal adsorption sites. Thus the [Cr 3 O(HCOO) 6 (H 2 O) 3 ]NO 3 encapsulated MIL-101(Cr) can be recommended as a promising adsorbent for superior CO 2 /N 2 separation.
研究领域:
材料科学
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环境科学
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化学工程
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DOI
高影响因子
Journal of Cleaner Production
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2024
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IF 9.7
Song Xiao,Menglei Jin,Junyi Chen,Peng Wu,Ju Tang,Yi Luo,Yi Li
Perfluoroisobutyronitrile (C 4 F 7 N) mixed with CO 2 has emerged as a promising eco-friendly alternative to sulfur hexafluoride (SF 6 ) in gas-insulated equipment (GIE). However, thermal or discharge faults in GIE inevitably lead to the generation of harmful decomposition by-products, necessitating their prompt removal to safeguard equipment operation and personnel safety. In this study, we propose a nanofiber composite material comprising polyacrylonitrile (PAN) as the base and multi-metal organic frameworks (MOFs) as the primary adsorbent material for removing typical decomposition components of C 4 F 7 N/CO 2 gas mixture. Utilizing grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations, we elucidate the selective adsorption mechanisms. Experimental results show that PAN@HKUST-1(Cu) exhibits superior adsorption efficiency for fluorocarbon gases compared to PAN@MIL-101(Cr), while the latter demonstrates better performance for nitrile gases. The PAN@HKUST-1(Cu)/MIL-101(Cr) composite adsorbent effectively removes eight typical harmful decomposition products while minimally affecting C 4 F 7 N. Our findings suggest that PAN@HKUST-1(Cu)/MIL-101(Cr) nanofiber film holds promise as an adsorbent for C 4 F 7 N/CO 2 based GIE.
研究领域:
材料科学
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环境工程
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化学工程
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纳米技术
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DOI
高影响因子
SEPARATION AND PURIFICATION TECHNOLOGY
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2023
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IF 8.6
Xun Wang,Zewei Liu,Jian Yan,Daofei Lv,Xin Chen,Feng Xu,Xin Zhou,Zhong Li
Developing adsorbents with exceptional CH 4 /N 2 selectivity under high pressure is a crucial commercial requirement and a significant technical challenge for the industrial high-pressure swing adsorption (HPSA) in CH 4 /N 2 separation. Only a few adsorbents were reported to address this issue. In this work, we aimed to explore two microporous MOFs with low-polarity channels for high-pressure CH 4 /N 2 separation. The Ni(BDC)(DABCO) 0.5 and its isostructural analog Ni(TMBDC)(DABCO) 0.5 were synthesized, characterized, and examined for high-pressure CH 4 /N 2 adsorption property. Due to the lower polarity channel originating from tetramethyl groups, Ni(TMBDC)(DABCO) 0.5 exhibited an exceptional methane capacity of 4.23 mmol/g and an IAST selectivity of 5.1 for the CH 4 /N 2 binary mixture at a pressure of 10 bar, surpassing the majority of previously reported materials. The GCMC simulation revealed that the low-polarity pore surfaces in both materials exhibited a higher affinity for CH 4 molecules compared to N 2 molecules, under both ambient and high pressures. The breakthrough experiments showed that Ni(TMBDC)(DABCO) 0.5 exhibited excellent dynamic separation towards CH 4 /N 2 under both 1 bar and 5 bar, indicating great potential as an emerging candidate for the recovery of CH 4 from coal-mine methane in industrial PSA processes.
研究领域:
材料科学
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化学工程
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吸附技术
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DOI
高影响因子
JOURNAL OF RARE EARTHS
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2024
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IF 5.2
Chen Di-Ming,Han-Dong Qiao,Shao-Ming Fang
Introduction of porosity and fluorescent properties into lanthanide metal–organic frameworks (MOFs) with rational design to achieve multifunctional use is of great significance from the energy and environmental viewpoint. In this study, a microporous Tb(III)-based MOF with the formula of {[Tb 2 (oba) 3 (Phen) 2 ](DMF) 2 (H 2 O) 4 } n ( 1 ) was solvothermally prepared via using the mixed ligands of 1,10-phenanthroline (Phen) and 4,4′-oxybis(benzoic acid) (H 2 oba) as organic connecters. The structural evaluation results indicate that complex 1 is composed of binuclear Tb 2 (CO 2 ) 6 (Phen) 2 clusters which are extended by the oba 2− ligands to afford a two-fold interpenetrated framework with one-dimensional microporous channels along the b -axis. Gas sorption studies show that the activated 1 demonstrates a high ideal adsorption solution theory (IAST) sorption selectivity of 7.4 toward C 2 H 2 in a C 2 H 2 /CO 2 gas mixture, which are further supported by the dynamic breakthrough experiments. The grand canonical Monte Carlo (GCMC) simulation results indicate that the synergistic effects of the H-bond interactions of C 2 H 2 with oba 2− ligands and the C–H···π interactions with Phen ligand contribute to the strong binding of the framework toward C 2 H 2 molecules. What's more, the luminescent measurements reveal that the emission of 1 features both the characteristic peaks of Phen ligand and Tb(III) ion, which could be further applied as a self-calibrating sensor for the Cr(VI) detection in water. To the best of our knowledge, complex 1 represents the first example of Tb-MOF holding such a high C 2 H 2 /CO 2 selectivity together with ratiometric Cr(VI) detection performances.
研究领域:
材料科学
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环境科学
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化学
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DOI
高影响因子
Surfaces and Interfaces
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2024
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IF 5.7
Jiawei Zhou,Ming Liu,Xue Chen,Shiyang Bai,Jihong Sun
The purification and separation of CO 2 , CH 4 , and N 2 from biogas, flue gas, and coalbed gas for carbon capture and storage are main technology in mitigating the greenhouse effect. The Mg-MOF-74@clinoptilolite (Mg-MOF-74@CP) composites are successfully synthesized through an interfacial growth of Mg-MOF-74 onto the surfaces of the synthesized CP for adsorption and separation of CO 2 , CH 4 , and N 2 . The structural characteristics of the resultant composites are systematically characterized by various characterizations. In particular, small-angle X-ray scattering (SAXS) patterns are used to elucidate the fractal structural evolutions of the parent CP, Mg-MOF-74, and Mg-MOF-74@CP. Meanwhile, the single-component adsorption isotherms for CO 2 , CH 4 , and N 2 are demonstrated. The breakthrough measurements on CO 2 /CH 4 and cycling tests on CO 2 are conducted. The results elucidate that the CO 2 equilibrium capacity of Mg-MOF-74@CP is higher than that of parent CP, displaying a high affinity toward CO 2 , the longer breakthrough time and enhancement of CO 2 uptake exhibit a better separation performance. The cycling tests on CO 2 reveal that the Mg-MOF-74@CP could be used repetitively, promoting its practical application in an energy-saving and economical way. Additionally, the adsorption isotherms and adsorption sites of the prepared Mg-MOF-74@CP are simulated using the Grand Canonical Monte Carlo (GCMC) method, elucidating the mechanism of the gas separation performance of Mg-MOF-74@CP.
研究领域:
材料科学
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化学工程
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环境科学
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吸附技术
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气体分离
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DOI
高影响因子
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
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2023
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IF 7.2
Hui Zhang,Qiang Fu,Hongyun Qin,Xia Chen,Qicheng Zhang,Zixu Dong,Haoyuan Li,Shoudong Wang,Ming Wang
Hydrogen recovery from ammonia purge gas is a desirable method to relieve the pressure of increasing demand for hydrogen. Metal-organic frameworks (MOFs) are promising adsorbents for the separation of the H 2 –N 2 mixture. However, the separation of the H 2 –N 2 mixture using MOFs remains challenging due to the lack of adsorptive mechanism. Herein, the adsorption mechanism of the H 2 –N 2 mixture in SIFSIX-2-Cu-i has been systematically investigated with the method of a combination of excess adsorption experiments, molecular simulations , and DFT calculations. In the Grand Canonical Monte Carlo (GCMC) simulations, the polarizable force field was first applied to the adsorption of pure H 2 or N 2 and H 2 –N 2 mixture in SIFSIX-2-Cu-i. Ab Initio Molecular Dynamics (AIMD) was performed to investigate the distribution of the guest molecules in the pores of SIFSIX-2-Cu-i. Finally, Density functional theory (DFT) calculations were performed to predict the transfer of charge between MOF and guest molecules. Results revealed two binding sites of H 2 or N 2 in SIFSIX-2-Cu-i. A relatively high thermodynamic adsorption selectivity for N 2 over H 2 has been observed in SIFSIX-2-Cu-i. Furthermore, SIFSIX-2-Cu-i also exhibits a greater affinity with N 2 than with H 2 , which is probably because of the stronger induction interactions between F2 atoms and N 2 molecules. These findings are of significance to guide the design of the new highly selective adsorbents for the separation of H 2 /N 2 .
研究领域:
化学工程
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材料科学
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物理化学
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产品关联
DOI
高影响因子
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