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Properties and Applications of Metal-Organic Frameworks

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Materials Science".

Deadline for manuscript submissions: 31 May 2024 | Viewed by 4418

Special Issue Editor

Energy and Electricity Research Center, Jinan University, Zhuhai 519070, China
Interests: high-throughput computational screening; molecular simulation; gas adsorption; metal-organic frameworks

Special Issue Information

Dear Colleagues,

Recently, metal–organic frameworks (MOFs), a class of crystalline nonporous materials composed of inorganic metal nodes and organic ligands, with high specific surface areas and pore volumes, well-defined porosity, and tunable pore properties, has been utilized for gas storage, separation, and catalysis. Molecular insight into the correlation between the structure-property and performance of MOFs has attracted increasing research interest. Molecular simulation is a powerful tool to investigate structural characteristics and predict their performance for most applications.

This Special Issue aims to cover a broad range of subjects, from the molecular simulation of MOFs and the study of their fundamental properties to the application of MOFs, such as hydrogen storage, carbon capture, adsorption heat pumps, and heat transformation.

We invite authors to contribute original research articles covering the most recent progress and new development in the molecular understanding of MOFs physicochemical properties, including adsorption and separation performance, heat capacity, and heat conductivity; the synthesis, characterization, and application of novel MOFs; and utilization of MOFs for emerging technology, including energy storage, sensing, electronics, drug delivery, etc. High-throughput computational screening and machine learning of MOFs are particularly welcome.

Dr. Wei Li
Guest Editor

Manuscript Submission Information

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Keywords

  • metal-organic frameworks
  • molecular simulation
  • high-throughput computational screening
  • machine learning
  • structure-property relationship
  • adsorption

Published Papers (4 papers)

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Research

26 pages, 9342 KiB  
Article
Predicting Spin-Dependent Phonon Band Structures of HKUST-1 Using Density Functional Theory and Machine-Learned Interatomic Potentials
by Nina Strasser, Sandro Wieser and Egbert Zojer
Int. J. Mol. Sci. 2024, 25(5), 3023; https://doi.org/10.3390/ijms25053023 - 5 Mar 2024
Viewed by 663
Abstract
The present study focuses on the spin-dependent vibrational properties of HKUST-1, a metal–organic framework with potential applications in gas storage and separation. Employing density functional theory (DFT), we explore the consequences of spin couplings in the copper paddle wheels (as the secondary building [...] Read more.
The present study focuses on the spin-dependent vibrational properties of HKUST-1, a metal–organic framework with potential applications in gas storage and separation. Employing density functional theory (DFT), we explore the consequences of spin couplings in the copper paddle wheels (as the secondary building units of HKUST-1) on the material’s vibrational properties. By systematically screening the impact of the spin state on the phonon bands and densities of states in the various frequency regions, we identify asymmetric -COO- stretching vibrations as being most affected by different types of magnetic couplings. Notably, we also show that the DFT-derived insights can be quantitatively reproduced employing suitably parametrized, state-of-the-art machine-learned classical potentials with root-mean-square deviations from the DFT results between 3 cm−1 and 7 cm−1. This demonstrates the potential of machine-learned classical force fields for predicting the spin-dependent properties of complex materials, even when explicitly considering spins only for the generation of the reference data used in the force-field parametrization process. Full article
(This article belongs to the Special Issue Properties and Applications of Metal-Organic Frameworks)
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18 pages, 5264 KiB  
Article
Novel Hydrophobic Functionalized UiO-66 Series: Synthesis, Characterization, and Evaluation of Their Structural and Physical–Chemical Properties
by Pilar Narea, Iván Brito, Yurieth Quintero and Esteban Camú
Int. J. Mol. Sci. 2024, 25(1), 199; https://doi.org/10.3390/ijms25010199 - 22 Dec 2023
Viewed by 728
Abstract
A novel set of four functionalized hydrophobic UiO-66-NHR series were synthesized through postsynthetic procedures, utilizing various benzoyl chlorides and UiO-66-NH2 as starting materials. This synthesis method was carried out by employing p- (1) and o-toluoyl (2), as well as 2- (3) and [...] Read more.
A novel set of four functionalized hydrophobic UiO-66-NHR series were synthesized through postsynthetic procedures, utilizing various benzoyl chlorides and UiO-66-NH2 as starting materials. This synthesis method was carried out by employing p- (1) and o-toluoyl (2), as well as 2- (3) and 4-fluorobenzoyl (4) substituents. The analysis of the resulting compounds was performed using conventional spectroscopic methods such as FT-IR and 1H NMR to quantify the conversion rate into amide. Furthermore, SEM and XPS techniques were employed for morphological and surface analysis. Finally, the evaluation of the chemical stability and contact angle using the sessile drop method was performed to evaluate the technological potential of these compounds for application in aqueous and acidic media (such as selective separation of different metals and wastewater recovery). Full article
(This article belongs to the Special Issue Properties and Applications of Metal-Organic Frameworks)
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19 pages, 16299 KiB  
Article
Influence of the Substituent’s Size in the Phosphinate Group on the Conformational Possibilities of Ferrocenylbisphosphinic Acids in the Design of Coordination Polymers and Metal–Organic Frameworks
by Ruslan P. Shekurov, Mikhail N. Khrizanforov, Ilya A. Bezkishko, Kamil A. Ivshin, Almaz A. Zagidullin, Anna A. Lazareva, Olga N. Kataeva and Vasili A. Miluykov
Int. J. Mol. Sci. 2023, 24(18), 14087; https://doi.org/10.3390/ijms241814087 - 14 Sep 2023
Cited by 1 | Viewed by 759
Abstract
This paper illustrates how the size and type of substituent R in the phosphinate group of ferrocenyl bisphosphinic acids can affect conformational possibilities and coordination packing. It also demonstrates that H-phosphinate plays a key role in variational mobility, while Me- or Ph- [...] Read more.
This paper illustrates how the size and type of substituent R in the phosphinate group of ferrocenyl bisphosphinic acids can affect conformational possibilities and coordination packing. It also demonstrates that H-phosphinate plays a key role in variational mobility, while Me- or Ph- substituents of the phosphinate group can only lead to 0D complexes or 1D coordination polymer. Overall, this paper provides valuable insights into the design and construction of coordination polymers based on ferrocene-contained linkers. It sheds light on how different reaction conditions and substituents can affect conformational possibilities and coordination packing, which could have significant implications for developing new polymers with unique properties. Full article
(This article belongs to the Special Issue Properties and Applications of Metal-Organic Frameworks)
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13 pages, 3821 KiB  
Article
In Silico Screening of Metal-Organic Frameworks for Formaldehyde Capture with and without Humidity by Molecular Simulation
by Wei Li, Tiangui Liang, Yuanchuang Lin, Weixiong Wu and Song Li
Int. J. Mol. Sci. 2022, 23(22), 13672; https://doi.org/10.3390/ijms232213672 - 8 Nov 2022
Cited by 1 | Viewed by 1359
Abstract
Capturing formaldehydes (HCHO) from indoor air with porous adsorbents still faces challenges due to their low capacity and poor selectivity. Metal-organic frameworks (MOFs) with tunable pore properties were regarded as promising adsorbents for HCHO removal. However, the water presence in humid air heavily [...] Read more.
Capturing formaldehydes (HCHO) from indoor air with porous adsorbents still faces challenges due to their low capacity and poor selectivity. Metal-organic frameworks (MOFs) with tunable pore properties were regarded as promising adsorbents for HCHO removal. However, the water presence in humid air heavily influences the formaldehyde capture performance due to the competition adsorption. To find suitable MOFs for formaldehyde capture and explore the relationship between MOFs structure and performance both in dry air and humid air, we performed grand canonical Monte Carlo (GCMC) molecular simulations to obtain working capacity and selectivity that evaluated the HCHO capture performance of MOFs without humidity. The results reveal that small pore size (~5 Å) and moderate heat of adsorption (40–50 kJ/mol) are favored for HCHO capture without water. It was found that the structure with a 3D cage instead of a 2D channel benefits the HCHO adsorption. Atoms in these high-performing MOFs should possess relatively small charges, and large Lennard-jones parameters were also preferred. Furthermore, it was indicated that Henry’s constant (KH) can reflect the HCHO adsorption performance without humidity, in which the optimal range is 10−2–101. Hence, Henry’s constant selectivity of HCHO over water (SKH HCHO/H2O) and HCHO over mixture components (H2O, N2, and O2) was obtained to screen MOFs at an 80% humidity condition. It was suggested that SKH for the mixture component overestimates the influence of N2 and O2, in which the top structures absorb a quantity of water in GCMC simulation, while SKH HCHO/H2O can efficiently find high-performing MOFs for HCHO capture at humidity in low adsorption pressure. The ECATAT found in this work has 0.64 mol/kg working capacity, and barely adsorbs water during 0–1 bar, which is the promising candidate MOF for HCHO capture. Full article
(This article belongs to the Special Issue Properties and Applications of Metal-Organic Frameworks)
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