Metal Organic Framework Thin Films Research Articles

A novel approach towards controlled growth of metal-organic framework ZIF-8 thin film on steel with excellent corrosion protection

The control over the in-situ growth of metal-organic framework (MOF) thin films on a metal surface is still challenging. As an interesting subdivision of MOFs, the zeolite imidazole framework (ZIF) has been the research hotspot in various research areas, from separation to sensing in the form of nanocrystals, thin films, and membranes. Continuous thin films of ZIF crystals need binding sites for desirable heterogeneous nucleation. This study proposed a novel and facile surface treatment at room temperature based on zinc-phosphate conversion coating to provide nucleation sites for the intergrown ZIF-8 crystals on mild steel as a corrosion protective layer. The successful growth of ZIF-8 crystals on the modified carbon steel was characterized using FT-IR, Raman, GIXRD, XPS, and FE-SEM tests. This thin layer led to a super protective barrier film for up to 10 days in a harsh corrosive environment of salt spray. On the other hand, EIS reported almost 100 kΩ.cm2 total resistance after 72 h immersion in 3.5% wt. NaCl solution which is a great achievement compared to conventional primer coatings. The total resistance of an epoxy coating with the proposed primer was improved by 135% when there was a deep mechanical scratch in the coating. The ZIF-8 thin film could significantly improve the epoxy coating's anti-corrosion ability. The good news is that this concept is transferable to other ZIF-based MOFs.

Nanoporous Metal-Organic Framework Thin Films with Embedded Fulgide for Light-Modulated Guest Adsorption and Diffusion.

Smart and photoresponsive materials and thin films allow the dynamic remote control of their central properties. By incorporation of photochromic molecules in nanoporous metal-organic frameworks (MOFs), the interaction between the MOF host and the guest molecules in the pores can be modified. Here, a MOF film of type UiO-68 is presented in which the photoswitchable feature is added by embedment of photochromic fulgide molecules of type Aberchrome 670 in the pores. The photoisomerization in the pores is explored by UV-vis and infrared spectroscopy, and the transient uptake of toluene and methanol probe molecules is explored using a quartz crystal microbalance. For the first time, a fulgide-based nanoporous material is used to remote-control the adsorption and diffusion properties. We find that the toluene uptake amount can be increased by 37% and the toluene diffusion coefficient can be increased by 40% when reversibly photoswitching the embedded fulgide from its E-form to C-form. In this way, this study aims to contribute to the field of light-responsive nanoporous materials and thus expands the range of smart coatings.

The Growth Mechanism of a Conductive MOF Thin Film in Spray‐based Layer‐by‐layer Liquid Phase Epitaxy

AbstractThe layer‐by‐layer liquid‐phase epitaxy (LBL‐LPE) method is widely used in preparing metal–organic framework (MOF) thin films with the merits of controlling thickness and out‐of‐plane orientation for superior performances in applications. The LBL‐LPE growth mechanism related to the grain boundary, structure defect, and orientation is critical but very challenging to study. In this work, a novel “in‐plane self‐limiting and self‐repairing” thin‐film growth mechanism is demonstrated by the combination study of the grain boundary, structure defect, and orientation of Cu3(HHTP)2‐xC thin film via microscopic analysis techniques and electrical measurements. This mechanism results a desired high‐quality MOF thin film with preferred in‐plane orientations at its bottom for the first time and is very helpful for optimizing the LBL‐LPE method, understanding the growth cycle‐dependent properties of MOF thin film, and inspiring the investigations of the biomimetic self‐repairing materials.

The Growth Mechanism of a Conductive MOF Thin Film in Spray-based Layer-by-layer Liquid Phase Epitaxy.

The layer-by-layer liquid-phase epitaxy (LBL-LPE) method is widely used in preparing metal-organic framework (MOF) thin films with the merits of controlling thickness and out-of-plane orientation for superior performances in applications. The LBL-LPE growth mechanism related to the grain boundary, structure defect, and orientation is critical but very challenging to study. In this work, a novel "in-plane self-limiting and self-repairing" thin-film growth mechanism is demonstrated by the combination study of the grain boundary, structure defect, and orientation of Cu3 (HHTP)2 -xC thin film via microscopic analysis techniques and electrical measurements. This mechanism results a desired high-quality MOF thin film with preferred in-plane orientations at its bottom for the first time and is very helpful for optimizing the LBL-LPE method, understanding the growth cycle-dependent properties of MOF thin film, and inspiring the investigations of the biomimetic self-repairing materials.

Chemical Vapor Deposition of Edge-on Oriented 2D Conductive Metal–Organic Framework Thin Films

We demonstrated the synthesis of a conductive two-dimensional metal-organic framework (MOF) thin film by single-step all-vapor-phase chemical vapor deposition (CVD). The synthesized large-area thin film of Cu3(C6O6)2 has an edge-on-orientation with high crystallinity. Cu3(C6O6)2 thin film-based microdevices were fabricated by e-beam lithography and had an electrical conductivity of 92.95 S/cm. Synthesis of conductive MOF thin films by the all-vapor-phase CVD will enable fundamental studies of physical properties and may help to accomplish practical applications of conductive MOFs.

Metal-organic frameworks and covalent organic frameworks as disruptive membrane materials for energy-efficient gas separation.

In this Review we survey the molecular sieving behaviour of metal-organic framework (MOF) and covalent organic framework (COF) membranes, which is different from that of classical zeolite membranes. The nature of MOFs as inorganic-organic hybrid materials and COFs as purely organic materials is powerful and disruptive for the field of gas separation membranes. The possibility of growing neat MOFs and COFs on membrane supports, while also allowing successful blending into polymer-filler composites, has a huge advantage over classical zeolite molecular sieves. MOFs and COFs allow synthetic access to more than 100,000 different structures and tailor-made molecular gates. Additionally, soft evacuation below 100 °C is often enough to achieve pore activation. Therefore, a huge number of synthetic methods for supported MOF and COF membrane thin films, such as solvothermal synthesis, seed-mediated growth and counterdiffusion, exist. Among them, methods with high scale-up potential, for example, layer-by-layer dip- and spray-coating, chemical and physical vapour deposition, and electrochemical methods. Additionally, physical methods have been developed that involve external stimuli, such as electric fields and light. A particularly important point is their ability to react to stimuli, which has allowed the 'drawbacks' of the non-ideality of the molecular sieving properties to be exploited in a completely novel research direction. Controllable gas transport through membrane films is a next-level property of MOFs and COFs, leading towards adaptive process deviation. MOF and COF particles are highly compatible with polymers, which allows for mixed-matrix membranes. However, these membranes are not simple MOF-polymer blends, as they require improved polymer-filler interactions, such as cross-linking or surface functionalization.

Transformation of Amorphous Terbium Metal-Organic Framework on Terbium Oxide TbOx(111) Thin Film on Pt(111) Substrate: Structure of TbxOy Film.

The present study is focused on the synthesis and structural properties of amorphous terbium metal–organic framework thin film (TbMOF-TF) and its transformation to terbium oxide by pyrolysis at 450 °C in the air. The crystalline (cTbMOF) and amorphous (aTbMOF) films were prepared by solvothermal synthesis using different amounts (0.4 and 0.7 mmol) of the modulator (sodium acetate), respectively. The powders were characterized by differential scanning calorimetry (DSC), thermogravimetry (TG), Fourier transform infrared (FTIR), Raman spectroscopy, and scanning electron microscopy (SEM). The varied chemical composition of the surface of TbMOFs and TbxOy was investigated by X-ray photoelectron spectroscopy (XPS). X-ray diffraction (XRD) and transmission electron microscopy (TEM) revealed that aTbMOF had been fully transformed to a Tb4O7 phase with a cubic crystal structure at 450 °C. The amorphous aTbMOF-TF film was prepared by dropping a colloidal solution of amorphous precursor nanocrystals on the SiO2/Si substrates covered with Pt as an interlayer. XPS confirmed the presence of Tb in two states, Tb3+ and Tb4+. The amorphous film has a rough, porous microstructure and is composed of large clusters of worm-like particles, while terbium oxide film consists of fine crystallites of cubic fluorite cF-TbOx, c-Tb4O7, and c-Tb2O3 phases. The surface topography was investigated by a combination of confocal (CM) and atomic force microscopy (AFM). The amorphous film is porous and rough, which is contrast to the crystalline terbium oxide film.

Charge. transport, conductivity and Seebeck coefficient in pristine and TCNQ loaded preferentially grown metal-organic framework films

This investigation on metal-organic framework (MOF) HUKUST-1 films focuses on comparing the undoped pristine state and with the case of doping by TCNQ infiltration of the MOF pore structure. We have determined the temperature dependent charge transport and p-type conductivity for HKUST-1 films. Furthermore, the electrical conductivity and the current–voltage characteristics have been characterized in detail. Because the most common forms of MOFs, bulk MOF powders, do not lend themselves easily to electrical characterization investigations, here in this study the electrical measurements were performed on dense, compact surface-anchored metal-organic framework (SURMOF) films. These monolithic, well-defined, and (001) preferentially oriented MOF thin films are grown using quasi-liquid phase epitaxy (LPE) on specially functionalized silicon or borosilicate glass substrates. In addition to the pristine SURMOF films also the effect of loading these porous thin films with TCNQ has been investigated. Positive charge carrier conduction and a strong anisotropy in electrical conduction was observed for highly oriented SURMOF films and corroborated with Seebeck coefficient measurements. Van der Pauw four-point Hall sample measurements provide important insight into the electrical behavior of such porous and hybrid organic–inorganic crystalline materials, which renders them attractive for potential use in microelectronic and optoelectronic devices and thermoelectric applications.

Pt@Metal-Organic Framework (ZIF-8) Thin Films Obtained at a Liquid/Liquid Interface as Anode Electrocatalysts for Methanol Fuel Cells: Different Approaches in the Synthesis.

Smart membranes, nanodevices, chemical sensors, and catalytic coatings are some of the applications that make the metal-organic framework (MOF) thin films very important. Encapsulation of nanoparticles in the porous structure of MOFs can lead to the formation of effective catalysts with new unique properties and wide range of applications that may not be obtained by MOFs individually. Three main strategies, ship-in-a-bottle, bottle-around-the-ship, and in situ synthesis including the simultaneous formation of the two components, were applied for the synthesis of Pt(0)@zeolitic imidazolate framework-8 (ZIF-8) thin films at the toluene/water interface. The effects of platinum precursor transfer directions toward the interface on the properties of the films were investigated by using the [PtCl2(cod)] (where cod = cis,cis-1,5-cyclooctadiene) complex soluble in toluene as the upper phase and K2PtCl4 soluble in water as the lower phase. The six obtained films with different morphologies were applied as electrocatalysts for the methanol oxidation reaction. Considerable current density, mass activity, catalyst stability, activation energy, exchange current density, maximum power, and long-term poisoning rate are some of the advantages of the Pt(0)@ZIF-8 catalysts synthesized using the in situ strategy and K2PtCl4 as the platinum precursor. Furthermore, we report the formation of Pt@ZIF-8 nanorods at the interfaces without using any stabilizer or template. Our results suggest that the in situ strategy at the liquid/liquid interface is one of the best procedures for the synthesis of Pt(0)@ZIF-8 thin films as a suitable anode electrocatalyst for methanol fuel cells.

Electrical Detection of Gaseous Pollutants Using Nanoporous-Based Gas Sensors

The advanced in situ detection of gaseous pollutants, such as NOx or SOx, is of great interest in many applications, such as the automotive and coal industries. We will discuss the continued advancement of our low power sensors for these pollutants, leveraging the previous successful development of impedance spectroscopy-based sensors for the detection of gaseous I2.1-3 The sensors, composed of Pt interdigitated electrodes (IDEs) with a nanoporous adsorbent layer, can be tuned to selectively adsorb gases of interest through judicious material selection, and the electrical response directly correlated to gas concentration. The current work is focused on exploring these nanoporous phases (metal-organic frameworks (MOFs), zeolites, etc.) for the real-time detection of NOx. The sensors have been successfully demonstrated for detection of trace NO2 (0.5 – 5 ppm),4 and experimental results, collected at relatively low temperature (25-50°C), will be discussed. Other recent work exploring the direct growth of crystalline MOF membranes, through the chemical functionalization of the surface of interdigitated electrodes will also be discussed.5 Direct growth of thin MOF films on surface functionalized IDEs has been shown to result in increased sensor sensitivity and a faster response time. Lastly, we will present initial results for the use of the sensors in the selective detection of NO2 in complex environments (e.g. presence of H2O, CO2, etc.).6 Acknowledgements Sandia National Laboratories is a multi-mission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525. This paper describes objective technical results and analysis. Any subjective views or opinions that might be expressed in the paper do not necessarily represent the views of the U.S. Department of Energy or the United States Government. References Small, L.J and Nenoff, T.M., ACS Appl. Mater. Interfaces, 2017, 9 (51), 44649.Small, L.J.; Krumhansl, J.L.; Rademacher, D.X.; Nenoff, T.M. Meso. Mater., 2019, 280, 82.Small, L.J.; Hill, R. C.; Krumhansl, J. L.; Schindelholz, M. E.; Chen, Z.; Chapman, K.W.; Zhang, X.; Yang, S.; Schroder, M.; Nenoff, T.M., ACS Applied Materials and Interfaces, 2019, 11 (31), 27982.Small, L.J.; Henkelis, S.E; Rademacher, D.X.; Schindelholz, M. E.; Krumhansl, J. L.; Vogel, D.J.; Nenoff, T.M, Advanced Functional Materials, 2020, 30 (50), 2006598.Henkelis, S.E; Percival, S.J.; Small, L.J; Rademacher, D.X.; Nenoff, T.M, Membranes, 2021, 11 (3), 176.Percival, S.J.; Henkelis, S.E; Li, M.; Schindelholz, M.E.; Krumhansl, J. L.; Small, L.J.; Lobo, R.F.; Nenoff, T.M., I Eng. Chem. Res., 2021, 60 (40), 14371.

(Invited) Advanced Photoresponsive Materials from Porphyrins and Porphyrins: The Metal–Organic Framework Approach

For the fabrication of macroscopic devices exploiting the properties of organic chromophores, the availability of well-defined thin films of high optical quality is an important prerequisite. Optical absorption properties are often strongly affected by inter-chromophore interactions, and therefore periodic assemblies with low defect densities offer substantial advantages over amorphous compounds. In this context, crystalline reticular networks have recently attracted considerable interest. By appropriate functionalization, most organic chromophores can be converted to function as di- or higher-topic linkers, which can coordinate to metal or metal-oxo centers so as to yield stable, metal-organic frameworks, or MOFs. Of particular interest in this context are light-switchable MOFs. However, the conventional powder form of MOFs obtained using solvothermal approaches, exhibits substantial drawbacks with regard to optical applications, e.g. limited efficiency resulting from absorption and light scattering caused by the (micrometer-sized) powder particles. Providing MOFs in the form of thin films avoids these problems. We have developed a layer-by-layer (lbl) deposition method to produce well-defined, highly oriented and monolithic MOF thin films on a number of different substrates. The resulting films are referred to as SURMOFs [1]. The fabrication of hetero-multilayers containing well-defined hetero-interfaces is rather straightforward with this lbl method. A particularly attractive option it to exploit the porous nature of the MOFs in connection with the lbl method to integrate C60 into SURMOF-based devices, e.g. in the context of photoconductivity [2]. In the context on nonlinear optical properties, using sophisticated assembly strategies were recently used to fabricate non-centrosymmetric SURMOFs with high SHG activity [3].

Iron-containing metal-organic framework thin film as a drug delivery system

Selective bulk metal-organic frameworks (MOFs) have exhibited great potential in biomedical applications. However, topical treatments and drug elution coatings will require uniform films as drug delivery systems. This work studies the use of surface supportive MOF thin films for drug loading and releasing. More specifically, we focus on an iron-containing MOF, MIL-88B(Fe), on a COOH-terminated self-assembled monolayer (SAM) modified Au surface for encapsulating ibuprofen as a model drug. A combined experimental and computational approach was employed to study the fabrication of MIL-88B(Fe) film on functionalized Au surfaces. We used several surface characterization techniques, including infrared spectroscopy and scanning electron microscopy, to confirm the chemical composition and morphological changes of the surface after each modification step. The resulting MIL-88B(Fe) thin film was found capable of loading 8.7 wt% of ibuprofen using quartz crystal microbalance analysis. Moreover, we applied cluster simulations to study the binding mechanisms of MIL-88B(Fe) and its interactions with ibuprofen based on the density functional theory (DFT). The unsaturated Fe site was confirmed kinetically more favorable to bind to the COOH-end group on the SAM. Hydrogen bonding and π-CH interactions between ibuprofen and MIL-88B(Fe) promote ibuprofen being retained inside of the cages of MIL-88B(Fe).

Optimizing Photodetectors in Two-Dimensional Metal-Metalloporphyrinic Framework Thin Films.

Two-dimensional (2D) metalloporphyrin-based MOF thin films possessing abundant π-π interactions are promising materials for photoelectronic devices, but no reports on fabrication of photodetectors are available so far. Herein, a series of 2D MOF Zn2[TCPP(M)] (named ZnTCPP(M); TCPP = 5,10,15,20-tetrakis(4-carboxyphenyl)porphyrin; M = Zn, Mn, Fe, and H2) films with [001] orientation are fabricated on SiO2/Si substrates by the liquid-phase epitaxial (LPE) layer-by-layer (lbl) approach and further assembled to photodetectors. The obtained ZnTCPP(M)-based photodetectors exhibit an excellent photoresponse due to abundant π-π stacking between the MOF layers. Moreover, the metalloporphyrinic groups in ZnTCPP(M) have a significant influence on modulating the photoresponse of the photodetectors, among which the prepared ZnTCPP(Zn) film-based device exhibits the best photodetection performance with a high on/off ratio of 2.3 × 104, responsivity (Rλ, up to 10.3 A W-1), short rise/fall times (0.09/0.07 s), and a large detectivity (D*) of 8.1 × 1013 Jones. Density functional theory (DFT) calculations reveal that the perturbation of the ring π-electron system and the introduction of low-lying states as well as the large delocalization of the metalloporphyrinic group will adjust the photodetection performance of ZnTCPP(M) films. These results will provide a new understanding of the modulation of 2D metalloporphyrinic MOFs toward photodetection performance and perspective for the fabrication of photoelectronic devices.

Reversible and Irreversible Laser Interference Patterning of MOF Thin Films

Laser interference patterning on top of a thin film and inside a crystal is a powerful tool today to create the desired patterns for optical data processing. Here, we demonstrate reversible and irreversible laser interference patterning on a metal-organic framework (MOF) thin film through the water desorption and thermal decomposition processes, respectively. The irreversible interference pattern with a period of the strips of up to 5 µm has been realized, and its morphology has been characterized using confocal Raman and reflection spectroscopy as well as atomic force microscopy. We revealed that reducing the distance between the interference maxima from 10.5 to a record of 5 µm for MOFs yields a 10-fold increase in the surface roughness of the irreversible pattern; on the other hand, the reversible laser pattern provides a completely non-destructive effect of variable optical contrast. The experimental results obtained open up prospects for the use of MOF crystals as photosensitive materials in the template drawing of the desired patterns for different application scopes.

Chiral Metal–Organic Cluster Induced High Circularly Polarized Luminescence of Metal–Organic Framework Thin Film

AbstractGuest‐induced host–guest assembly in metal–organic frameworks (MOFs) has become a critical strategy to achieve circularly polarized luminescence (CPL). Herein, chiral metal–organic clusters (MOCs) induced CPL of achiral MOF are reported. Enantiopure titanium‐oxo clusters (R/S‐TOCs) are effectively loaded into the pores of a fluorescent, highly stable MOF NU‐901 thin film by using a liquid‐phase epitaxial layer‐by‐layer encapsulation method. The resulting chiral TOCs@NU‐901 MOF thin films exhibit strong chirality, intense photoluminescence, and excellent CPL performance with the highest dissymmetry factor (±0.025) reported so far for the downshifted MOF‐based materials. Further, the comparison experiments and density functional theory (DFT) calculations demonstrate that the excellent performance benefited from the strong chirality and charge transfer caused by the significant π–π interactions between the host (MOF) and guest (R/S‐TOCs). This novel chiral MOCs induced approach provides a powerful toolbox for new host–guest CPL thin film materials.

Layer-by-layer growth of ferrocene decorated metal–organic framework thin films and studies of their electrochemical properties

As electroactive metal–organic frameworks (MOFs) become the centerpiece of many emerging applications in electrocatalysis, energy storage/conversion and electronics, the ability to grow high-quality of electroactive MOF thin films and understanding the mechanism of charge transport in the frameworks are crucial. Herein, we demonstrate that the use of ferrocene pendant biphenyl dicarboxylate (bpdc-Fc) ligand allows the successful growth of redox-active surface-attached MOFs (SURMOFs) [Cu2(bpdc-Fc)2dabco] SURMOF, on self-assembled monolayers (SAMs) functionalized surfaces by layer-by-layer (LBL) deposition method. The nature of the SAMs significantly affects the morphologies and electrochemical properties of [Cu2(bpdc-Fc)2dabco] SURMOFs owing to their different ability to coordinate Cu2 dimmer. The purine-based SAMs offer excellent anchoring sites for the nucleation of MOF crystals leading to dense films with good electrochemical properties. On the contrary, sparse MOF nanocrystals with poor electrochemical properties were obtained on pyridine-based SAMs. A redox hopping mechanism accompanied by anion diffusion was proposed to explain the different redox properties of [Cu2(bpdc-Fc)2dabco] SURMOFs on SAMs. This work has potential to contribute to rational design and growth of novel MOFs for the applications in ionic conductors, electrocatalysts, energy storage devices and electrochemical sensors.

Metal‐Organic Frameworks: Synthesis, Structures, and Applications

Metal‐Organic Frameworks: Synthesis, Structures, and Applications

Metal-organic framework thin films with diverse redox-active/inactive components for enhanced optical modulation and coloration efficiency

Electrochromism is attractive due to the increasing demand for intelligent devices such as smart windows and display apparatuses. Metal-organic frameworks (MOFs) are found to be promising electrochromic materials thanks to their tailorable structures and chemical compositions via combining various metal centers and organic ligands. However, the uncovered redox mechanism, the insulating and inactive redox nature for majority of MOFs have hampered their practical application as efficient electrochromic materials. Herein, four MOF thin films (Cu-TCA, Zn-TCA, HKUST-1 and Zn-MOF-74) constructing from redox-active/inactive metal centers and organic ligands were prepared, and their electrochromic performance in a Li-ion-conducting electrolyte was present. We demonstrate that redox-active metal centers and organic ligands in MOFs contribute to the reversible and sustainable optical modulation. A further investigation was carried out to dope redox-active metal center Co2+ into the Cu-TCA thin film, serving as the second metal center. Unambiguous evidence shows that Co2+ doping can enlarge the specific surface area and pore volume of Cu-TCA to facilitate the transport and intercalation/deintercalation of ions and electrons, resulting in the enhanced transmittance modulation (70% at 705 nm) and coloration efficiency (337 cm2·C−1). Our work provides an important approach and guidance in designing efficient MOFs for electrochromic application.

A lithium ion selective membrane synthesized from a double layered Zrbased metalorganic framework (MOF-on-MOF) thin film

The ever-growing global demands for lithium (Li+) require energy-efficient techniques to separate lithium from natural resources and commercial wastewaters. We propose a facile seed-assisted in-situ growth method to prepare double-layered UiO-66-based (–(COOH)2 and –NH2) membranes for Mg2+ and Li+ separation in brine. These membranes, with sub-nanometer-sized windows, nanometer-sized cavities, and functional groups can selectively transport K+, Na+, Li+ over Mg2+ and Ca2+. A carboxyl-functionalized UiO-66-based membrane showed higher Li+ and Mg2+ selectivity (up to 90.8) than a UiO-66-NH2 membrane (65.0) by the current-voltage method using single salt solutions. Carboxylic groups greatly enhance membrane selectivity for Li+ over Mg2+. The effects and mechanisms of (i) different feed concentrations in a mono-ion system, and (ii) concentration gradients and electrical potential as driving forces for Li+ extraction in a synthetic multi-ion brine, are discussed. The UiO-66-(COOH)2/UiO-66-NH2 anodized aluminum oxide membrane exhibited excellent Mg2+/Li+ separation efficiency in synthetic Qinghai Taijiner salt lake brine (abbreviated as Taijiner brine) under concentration gradients. This research will promote metal-organic framework-based membrane designs with tailored pore morphologies and provide an innovative and eco-friendly solution for Li+ enrichment from salt lake brines.

Modeling and optimization of metal-organic frameworks membranes for reverse osmosis with artificial neural networks

Metal-organic frameworks (MOFs) have recently attracted tremendous attention as membrane materials for desalination owing to their diversified structures, permselectivity, and tunable functionalities. However, the structure-performance relationship of MOF membranes still has not been elucidated. Herein, artificial neural networks (ANN) were developed to form prediction model of MOF thin film nanocomposite (TFN) membrane performances in reverse osmosis applications. Key parameters including MOF size, MOF pore diameter, MOF loading, selective layer thickness, salt concentration, and pressure were collected from literature to predict the water permeability and salt rejection. 5-fold cross-validation and hyperparameter tuning method were employed to acquire a better performing model. When the node structure was 6–9–9–8–2 with the learning rate of 0.001, the developed ANN model attained a remarkable prediction R2 of 90.62%. By introducing mean impact value algorithm into the model, the feature importance of each factor on the membrane performance was also calculated. Rather than the MOF loading and size, proper control of selective layer thickness and MOF pore diameter was key to breaking the permeability-selectivity tradeoff. Finally, ANN proved its ability to predict the membrane performance for water purification and further provide guidance for MOF-based membrane design, or even other TFN membrane design.