Two-dimensional Metal-organic Framework Research Articles

Facile synthesis of 2D bimetallic MOF micro/nanostructures for enhanced supercapacitor

The two-dimensional (2D) metal-organic framework (MOF) micro/nanostructures have emerged as promising materials for energy storage. Herein, we report a facile synthesis of 2D CoNi(x:y)-MOFs (x:y = 1:0, 1:2, 1:4, 1:6, 1:8, 1:10 and 0:1) via simple stirring reaction of metal salts (CoCl2·6H2O and/or NiCl2·6H2O) and biphenyldicarboxylate (H2BPDC) with the assistance of appropriate content of triethylamine and water. Water not only promotes trimethylamine to deprotonate the carboxylic acid to participate in coordination but also enables trimethylamine to generate hydroxide ions, affecting the composition and microstructure of the products. Compared with Co-MOF, Ni-MOF, and bulk CoNi(1:6)-MOF, the 2D CoNi(1:6)-MOF delivers higher specific capacitance of 455 F g−1/246C g−1 at 0.5 A g−1 owing to its optimal Co/Ni co-doping and unique 2D micro/nanostructure. In addition, the assembled CoNi(1:6)-MOF//AC exhibits high specific capacitance and a maximum energy density of 38.8 Wh kg−1 at a power density of 263.3 W kg−1.

Laser-Assisted Design of MOF-Derivative Platforms from Nano- to Centimeter Scales for Photonic and Catalytic Applications.

Laser conversion of metal-organic frameworks (MOFs) has recently emerged as a fast and low-energy consumptive approach to create scalable MOF derivatives for catalysis, energy, and optics. However, due to the virtually unlimited MOF structures and tunable laser parameters, the results of their interaction are unpredictable and poorly controlled. Here, we experimentally base a general approach to create nano- to centimeter-scale MOF derivatives with the desired nonlinear optical and catalytic properties. Five three- and two-dimensional MOFs, differing in chemical composition, topology, and thermal resistance, have been selected as precursors. Tuning the laser parameters (i.e., pulse duration from fs to ns and repetition rate from kHz to MHz), we switch between ultrafast nonthermal destruction and thermal decomposition of MOFs. We have established that regardless of the chemical composition and MOF topology, the tuning of the laser parameters allows obtaining a series of structurally different derivatives, and the transition from femtosecond to nanosecond laser regimes ensures the scaling of the derivatives from nano- to centimeter scales. Herein, the thermal resistance of MOFs affects the structure and chemical composition of the resulting derivatives. Finally, we outline the "laser parameters versus MOF structure" space, in which one can create the desired and scalable platforms with nonlinear optical properties from photoluminescence to light control and enhanced catalytic activity.

Tuning the Stacking Modes of Ultrathin Two-Dimensional Metal-Organic Framework Nanosheet Membranes for Highly Efficient Hydrogen Separation.

Two-dimensional (2D) metal-organic framework (MOF) membranes are considered potential gas separation membranes of the next generation due to their structural diversity and geometrical functionality. However, achieving a rational structure design for a 2D MOF membrane and understanding the impact of MOF nanosheet stacking modes on membrane separation performance remain challenging tasks. Here, we report a novel kind of 2D MOF membrane based on [Cu2 Br(IN)2 ]n (IN=isonicotinato) nanosheets and propose that synergetic stacking modes of nanosheets have a significant influence on gas separation performance. The stacking of the 2D MOF nanosheets is controlled by solvent droplet dynamic behaviors at different temperatures of drop coating. Our 2D MOF nanosheet membranes exhibit high gas separation performances for H2 /CH4 (selectivity >290 with H2 permeance >520 GPU) and H2 /CO2 (selectivity >190 with H2 permeance >590 GPU) surpassing the Robeson upper bounds, paving a potential way for eco-friendly H2 separation.

Two-Dimensional Metal–Organic Framework TM Catalysts for Electrocatalytic N2 and CO2 Reduction: A Density Functional Theory Investigation

In this study, we screened novel two-dimensional metal–organic framework (MOF) materials, which can be used as efficient electrocatalysts in the N2 reduction reaction (NRR) and CO2 reduction reaction (CO2RR) through density functional theory (DFT) calculations. By systematically investigating the adsorption behaviors of N2 and CO2 in different MOF-TMs (TM = Fe, Co, Ni, Cu, Zn) and their electrocatalytic hydrogenation processes, we found that 2D MOF-Fe, MOF-Co, and MOF-Ni can be used as catalysts for electrocatalytic NRR. The free energy increase in the corresponding potential-limiting step is calculated to be 0.84 eV on MOF-Fe, 1.00 eV on MOF-Co, and 1.17 eV on MOF-Ni, all of which are less than or at least comparable to those reported values for the NRR. Moreover, only 2D MOF-Fe was identified as a suitable electrocatalyst for CO2RR. Instead of other hydrocarbons, the product CH3OH is selectively obtained in an electrocatalytic CO2 reduction reaction on a 2D MOF-Fe with a free energy increase of 0.84 eV in the potential-limiting step. Overall, the results of this study not only facilitate the potential application of 2D MOF-TMs as electrocatalysts but also provide new guidelines for rationally designing novel electrocatalysts for the NRR and CO2RR.

A 2D mixed-lanthanide metal‒organic framework as dual-emitting luminescent sensor for ratiometric detection of tetracycline and nitrophenols

Solvothermal treatment of Gd(III)/Eu(III) salts with 2,3,5,6-tetrachloroterephthalic acid (H2tClbdc) and 1,10-phenanthroline (phen) afforded three two-dimensional lanthanide metal‒organic frameworks (MOFs), [Ln(tClbdc)(phen)(H2O)(NO3)]n (1-Ln, Ln = Gd, Eu, Eu0.03Gd0.97). The dual-emitting characteristic along with the excellent solution and photophysical stability of the mixed-lanthanide MOF 1-Eu0.03Gd0.97 make it a highly sensitive luminescent sensor to ratiometrically detect tetracycline (TC), picric acid (PA) and 4-nitrophenol (4-NP), with the limits of detection of 0.38 μM, 0.75 μM and 1.49 μM for TC, PA and 4-NP, respectively. The significant luminescence quenching of the lanthanide-based sensor by these organic pollutants might be ascribed to inner filtration effect (IFE), fluorescence resonance energy transfer (FRET) and hydrogen-bonding and/or electrostatic interactions between the sensor and phenolic analytes. More significantly, 1-Eu0.03Gd0.97 filled mixed-matrix membranes could be employed as an easy-to-use sensory tool for visual recognition of TC by the turn-off red emission signal.

Unit-cell-thick zeolitic imidazolate framework films for membrane application

Zeolitic imidazolate frameworks (ZIFs) are a subset of metal–organic frameworks with more than 200 characterized crystalline and amorphous networks made of divalent transition metal centres (for example, Zn2+ and Co2+) linked by imidazolate linkers. ZIF thin films have been intensively pursued, motivated by the desire to prepare membranes for selective gas and liquid separations. To achieve membranes with high throughput, as in ångström-scale biological channels with nanometre-scale path lengths, ZIF films with the minimum possible thickness—down to just one unit cell—are highly desired. However, the state-of-the-art methods yield membranes where ZIF films have thickness exceeding 50 nm. Here we report a crystallization method from ultradilute precursor mixtures, which exploits registry with the underlying crystalline substrate, yielding (within minutes) crystalline ZIF films with thickness down to that of a single structural building unit (2 nm). The film crystallized on graphene has a rigid aperture made of a six-membered zinc imidazolate coordination ring, enabling high-permselective H2 separation performance. The method reported here will probably accelerate the development of two-dimensional metal–organic framework films for efficient membrane separation.

CO2 Reduction to Methane and Ethylene on a Single-Atom Catalyst: A Grand Canonical Quantum Mechanics Study.

In recent years, two-dimensional metal-organic frameworks (2D MOF) have attracted great interest for their ease of synthesis and for their catalytic activities and semiconducting properties. The appeal of these materials is that they are layered and easily exfoliated to obtain a monolayer (or few layer) material with interesting optoelectronic properties. Moreover, they have great potential for CO2 reduction to obtain solar fuels with more than one carbon atom, such as ethylene and ethanol, in addition to methane and methanol. In this paper, we explore how a particular class of 2D MOF based on a phthalocyanine core provides the reactive center for the production of ethylene and ethanol. We examine the reaction mechanism using the new grand canonical potential kinetics (GCP-K) or grand canonical quantum mechanics (GC-QM) computational methodology, which obtains reaction rates at constant applied potential to compare directly with experimental results (rather than at constant electrons as in standard QM). We explain the reaction mechanism underlying the formation of methane and ethylene. Here, the key reaction step is direct coupling of CO into CHO, without the usual rate-determining CO-CO dimerization step observed on Cu metal surfaces. Indeed, the 2D MOF behaves like a single-atom catalyst.

Exfoliation of 2D Metal-Organic Frameworks: toward Advanced Scalable Materials for Optical Sensing.

Two-dimensional metal-organic frameworks (MOFs) occupy a special place among the large family of functional 2D materials. Even at a monolayer level, 2D MOFs exhibit unique sensing, separation, catalytic, electronic, and conductive properties due to the combination of porosity and organo-inorganic nature. However, lab-to-fab transfer for 2D MOF layers faces the challenge of their scalability, limited by weak interactions between the organic and inorganic building blocks. Here, comparing three top-down approaches to fabricate 2D MOF layers (sonication, freeze-thaw, and mechanical exfoliation), The technological criteria have established for creation of the layers of the thickness up to 1nm with a record aspect ratio up to 2*10^4:1. The freezing-thaw and mechanical exfoliation are the most optimal approaches; wherein the rate and manufacturability of the mechanical exfoliation rivaling the greatest scalability of 2D MOF layers obtained by freezing-thaw (21300:1vs 1330:1 aspect ratio), leaving the sonication approach behind (with a record 900:1 aspect ratio) have discovered. The high quality 2D MOF layers with a record aspect ratio demonstrate unique optical sensitivity to solvents of a varied polarity, which opens the way to fabricate scalable and freestanding 2D MOF-based atomically thin chemo-optical sensors by industry-oriented approach.

Haldane topological spin-1 chains in a planar metal-organic framework

Haldane topological materials contain unique antiferromagnetic chains with symmetry-protected energy gaps. Such materials have potential applications in spintronics and future quantum computers. Haldane topological solids typically consist of spin-1 chains embedded in extended three-dimensional (3D) crystal structures. Here, we demonstrate that [Ni(μ−4,4′-bipyridine)(μ-oxalate)]n (NiBO) instead adopts a two-dimensional (2D) metal-organic framework (MOF) structure of Ni2+ spin-1 chains weakly linked by 4,4′-bipyridine. NiBO exhibits Haldane topological properties with a gap between the singlet ground state and the triplet excited state. The latter is split by weak axial and rhombic anisotropies. Several experimental probes, including single-crystal X-ray diffraction, variable-temperature powder neutron diffraction (VT-PND), VT inelastic neutron scattering (VT-INS), DC susceptibility and specific heat measurements, high-field electron spin resonance, and unbiased quantum Monte Carlo simulations, provide a detailed, comprehensive characterization of NiBO. Vibrational (also known as phonon) properties of NiBO have been probed by INS and density-functional theory (DFT) calculations, indicating the absence of phonons near magnetic excitations in NiBO, suppressing spin-phonon coupling. The work here demonstrates that NiBO is indeed a rare 2D-MOF Haldane topological material.

Construction of hierarchical porous two-dimensional Zn-MOF-based heterostructures for supercapacitor applications

Recently, two-dimensional metal-organic frameworks (2D MOFs) are drawing increasing attention in energy storage area. Specially, hybrid 2D MOF-based heterostructures have greatly promoted the development of MOF-based electrode materials. However, the underutilization of both abundant active sites and high surface area causes 2D MOFs poor performance and thus restricts their practical application. Herein, to shorten the ion transport paths and enhance the ion diffusion ability, mesopores were introduced into 2D Zn-MOF sheets to construct a hierarchical porous Zn-MOF-based heterostructure. The energy-storage mechanism in the heterostructures was deeply investigated and the importance of the introduced-mesopores on enhancing the electrochemical behaviors was confirmed. With the optimized design, the obtained Meso-Zn-MOF@rGO-PBA delivered outstanding electrochemical performance, including a high capacitance (292.8 F g−1 at 0.2 A g−1), an excellent rate capacity (268.1 F g−1 at 5 A g−1) and a good cycling stability (83.2 % retention after 2000 cycles). Furthermore, the practical applicability of Meso-Zn-MOF@rGO-PBA was researched by assembling an asymmetric supercapacitor using activated carbon as the other electrode, achieving a satisfied specific capacitance of 54.9 F g−1 with an energy density of 19.5 Wh kg−1 (1 A g−1). Our observation provides a strategic design idea for high-performance supercapacitor electrode materials.

Blocking Accretion Enables Dimension Reduction of Metal-Organic Framework for Photocatalytic Performance.

The evolution and formation process of two-dimensional metal-organic frameworks (MOFs) primarily arise from the anisotropic growth of crystals, leading to variations in photocatalytic performance. It is crucial to achieve a synergistic combination of anisotropic electron transfer direction and dimension reduction strategies. In this study, a novel approach that effectively blocks crystal growth accretion through the coordination of solvent molecules is presented, achieving the successful synthesis of impurity-free two-dimensional nanosheet Zn-PTC with exceptional hydrogen evolution reaction (HER) performance (15.4mmolg-1 h-1 ). The structural and photophysical characterizations validate the successful prevention of crystal accretion, while establishing correlation between structural anisotropy and intrinsic charge transfer mode through transient spectroscopy. These findings unequivocally demonstrate that electron transfer along the [001] direction plays a pivotal role in the redox performance of nano-Zn-PTC. Subsequently, by coupling the photocatalytic performance and density functional theory (DFT) simulation calculations, the carrier diffusion kinetics is explored, revealing that effective dimension reduction along the ligand-to-metal charge transfer (LMCT) direction is the key to achieving superior photocatalytic performance.

Ultrahigh-flux two-dimensional metal organic frameworks membrane for fast antibiotics removal

Two-dimensional metal organic frameworks (2D-MOFs) membrane was constructed by in-situ deriving from CoFe-Layered double hydroxides (CoFe-LDH) on substrate membrane using hydrothermal strategy and LDH is fully converted to the 2D-MOFs based on X-ray diffraction (XRD) patterns. Compared to LDH membrane, 2D-MOFs formed a defect-free layer with higher hydrophilicity (water droplet quickly filtrated through membrane), interlayer space (1.03 nm), more negative charge (zeta potential = −18.4 mV at pH = 7.0) and lower molecular weight cut-off (436.1 Da). As a result, 2D-MOFs membrane presented superior water permeability (flux = 622.9 L m−2 h−1 bar−1) and tetracycline (TC) rejection (98.5%) at wide range of pH (5–9) and concentration (0.002–0.02 mM) of TC solution, superior to most state-of-the-art 2D membranes due to the synergy of fast water transport, molecular sieving and electrostatic repulsion. In addition, it also efficiently rejected other negatively charged antibiotics (e.g., norfloxacin and sulfamethoxazole) with high removal efficiency (>87%), which can break the trade-off between permeability and rejection. What's more, after filtration of simulated pharmaceutical wastewater for 2 days, flux loss and irreversible fouling resistance for 2D-MOFs membrane significantly reduced by 31.6% and 89.9% in comparison to the pristine membrane without the addition of MOFs, respectively; moreover, negligible leaching of 2D-MOFs demonstrated its good anti-fouling performance and stability, which was promising to remediate antibiotics contaminated water.

Density Functional Theory Study of Synergistic Gas Sensing Using an Electrically Conductive Mixed Ligand Two-Dimensional Metal-Organic Framework.

Two-dimensional conductive metal-organic frameworks (2D-cMOFs) have been adopted in electrochemical sensing applications owing to their superior electrical conductivity and large surface area. Here, we performed a density functional theory (DFT) analysis to study the synergistic impact of introducing a secondary organic ligand to the 2D-cMOF system. In this study, cobalt-hexaiminobenzene (Co-HIB) and cobalt-2,3,6,7,10,11-hexaiminotriphenylene (Co-HITP) were combined to form a mixed ligand MOF named, Co-HIB-HITP. A DFT-level comparative study was designed to access stability, synergistic gas adsorption capability, and gas adsorption mechanism, important factors in sensing material development. A potential energy surface calculation predicted the structural stability of Co-HIB-HITP at larger interlayer displacements around 3.6-4.2 Å regions along the ab-plane than its unmixed states, Co-HIB and Co-HITP, indicating the tunability of the stacking mode using the mixed ligand system. Furthermore, the adsorption capabilities toward toxic gases, NH3, H2S, NO, and NO2, were investigated, and Co-HIB-HITP revealed superiority over unmixed 2D-cMOFs in H2S and NH3 gas adsorption energies by showing 158 and 170% improvement, respectively. Finally, an electron charge density analysis revealed Co-HIB-HITP's unique stacking mode and Co-metal density as contributing factors to its gas-selective synergy effect. The AB stacked layers and an intermediate metal density (5.25%) significantly improved the electrostatic interactions with H2S and NH3 by inducing a change in the chemical environment of the gas binding sites. This work proposes the dual-ligand 2D-cMOF as the promising design strategy for the next-generation sensing material.

Interfacial Engineering of Two-Dimensional Metal–Organic Framework Thin Films for Biomimetic Photoadaptative Sensors

Interfacial Engineering of Two-Dimensional Metal–Organic Framework Thin Films for Biomimetic Photoadaptative Sensors

Two-Dimensional Metal–Organic Frameworks and Their Derivative Electrocatalysts for Water Splitting

The escalating urgency to mitigate climate change and enhance energy security has prompted heightened exploration of hydrogen production via electrocatalysis as a viable alternative to conventional fossil fuels. Among the myriad of electrocatalysts under investigation, two-dimensional (2D) metal–organic frameworks (MOFs) stand out as a particularly appealing option. Their unique properties, including a large active specific surface area, distinctive pore structure, ample metal active sites, ultra-thin thickness, superior ion transport efficiency, fast electron transfer rate, and the ability to control the morphological synthesis, endow these frameworks with exceptional versatility and promising potential for electrocatalytic applications. In this review, we delineate the structural features and advantages of 2D MOFs and their derivatives. We proceed to summarize the latest advancements in the synthesis and utilization of these materials for electrocatalytic hydrogen evolution reactions (HER) and oxygen evolution reactions (OER). Finally, we scrutinize the potential and challenges inherent to 2D MOFs and their derivatives in practical applications, underscoring the imperative for continued research in this captivating field of electrocatalysis.

Enhancing Nanofiltration Selectivity of Metal-Organic Framework Membranes via a Confined Interfacial Polymerization Strategy.

Development of well-constructed metal-organic framework (MOF) membranes can bring about breakthroughs in nanofiltration (NF) performance for water treatment applications, while the relatively loose structures and inevitable defects usually cause low rejection capacity of MOF membranes. Herein, a confined interfacial polymerization (CIP) method is showcased to synthesize polyamide (PA)-modified NF membranes with MOF nanosheets as the building blocks, yielding a stepwise transition from two-dimensional (2D) MOF membranes to polyamide NF membranes. The CIP process was regulated by adjusting the loading amount of piperazine (PIP)-grafted MOF nanosheets on substrates and the additional content of free PIP monomers distributed among the nanosheets, followed by the reaction with trimesoyl chloride in the organic phase. The prepared optimal membrane exhibited a high Na2SO4 rejection of 98.4% with a satisfactory water permeance of 37.4 L·m-2·h-1·bar-1, which could be achieved by neither the pristine 2D MOF membranes nor the PA membranes containing the MOF nanosheets as the conventional interlayer. The PA-modified MOF membrane also displayed superior stability and enhanced antifouling ability. This CIP strategy provides a novel avenue to develop efficient MOF-based NF membranes with high ion-sieving separation performance for water treatment.

Construction of Well-Defined Two-Dimensional Architectures of Trimetallic Metal-Organic Frameworks for High-Performance Symmetric Supercapacitors.

The high surface-to-volume ratio and extraordinarily large-surface area of two-dimensional (2D) metal-organic framework (MOF) architectures have drawn particular interest for use in supercapacitors. To achieve an excellent electrode material for supercapacitors, well-defined 2D nanostructures of novel trimetallic MOFs were developed for supercapacitor applications. Multivariate MOFs (terephthalate and trimesate MOF) with distinctive nanobrick and nanoplate-like structures were successfully synthesized using a straightforward one-step reflux condensation method by combining Ni, Co, and Zn metal species in equimolar ratios with two different ligands. Furthermore, the effects of the tricarboxylic and dicarboxylic ligands on cyclic voltammetry, charge-discharge cycling, and electrochemical impedance spectroscopy were studied. The derived terephthalate and trimesate MOFs are supported with stainless-steel mesh and provide a suitable electrolyte environment for rapid faradaic reactions with an elevated specific capacity, excellent rate capability, and exceptional cycling stability. It shows a specific capacitance of 582.8 F g-1, a good energy density of 40.47 W h kg-1, and a power density of 687.5 W kg-1 at 5 mA cm-2 with an excellent cyclic stability of 92.44% for 3000 charge-discharge cycles. A symmetric BDC-MOF//BDC-MOF supercapacitor device shows a specific capacitance of 95.22 F g-1 with low capacitance decay, high energy, and power densities which is used for electronic applications. These brand-new trimetallic MOFs display outstanding electrochemical performance and provide a novel strategy for systematically developing high-efficiency energy storage systems.

Two-Dimensional Electrically Conductive Metal-Organic Frameworks as Chemiresistive Sensors.

Metal-organic frameworks (MOFs) have emerged as attractive chemical sensing materials due to their exceptionally high porosity and chemical diversity. Nevertheless, the utilization of MOFs in chemiresistive type sensors has been hindered by their inherent limitation in electrical conductivity. The recent emergence of two-dimensional conductive MOFs (2D c-MOFs) has addressed this limitation by offering enhanced electrical conductivity, while still retaining the advantageous properties of MOFs. In particular, c-MOFs have shown promising advantages for the fabrication of sensors capable of operating at room temperature. Thus, active research on gas sensors utilizing c-MOFs is currently underway, focusing on enhancing sensitivity and selectivity. To comprehend the potential of MOFs as chemiresistive sensors for future applications, it is crucial to understand not only the fundamental properties of conductive MOFs but also the state-of-the-art works that contribute to improving their performance. This comprehensive review delves into the distinctive characteristics of 2D c-MOFs as a new class of chemiresistors, providing in-depth insights into their unique sensing properties. Furthermore, we discuss the proposed sensing mechanisms associated with 2D c-MOFs and provide a concise summary of the strategies employed to enhance the sensing performance of 2D c-MOFs. These strategies encompass a range of approaches, including the design of metal nodes and linkers, morphology control, and the synergistic use of composite materials. In addition, the review thoroughly explores the prospects of 2D c-MOFs as chemiresistors and elucidates their remarkable potential for further advancements. The insights presented in this review shed light on future directions and offer valuable opportunities in the chemical sensing research field.

Synergistic Catalysis of Cobalt Tetroxide and Bamboo-Shaped Carbon Nanotubes Doped with Nitrogen for Oxygen Reduction in Zn-Air Batteries.

Zinc-air batteries (ZABs) have been considered as one of the most emerging systems for energy conversion and storage. However, the preparation of highly efficient oxygen reduction reaction (ORR) catalysts on an air cathode is still faced with significant challenges. Herein, we report a secondary nitrogen source strategy for fine-tuning the active center, which provides a carbon-based hierarchical porous catalyst (termed Co3O4@N/CNT-1000) for highly efficient ORR activity (E1/2 = 0.87 V, JL = 5.32 mA cm-2, and Eonset = 1.021 V) and excellent stability. Controlled experiments demonstrate that such high activity derives from the synergistic effect of cobalt tetroxide and bamboo-shaped carbon nanotubes doped with nitrogen, prepared by the pyrolysis of a two-dimensional metal-organic framework nanosheet (termed NTU-70) and melamine. Furthermore, the ZAB assembled with Co3O4@N/CNT-1000 displays high specific capacity (854 mA h g-1Zn) and power density (179 mW cm-2), excellent long-term cycling (330 h), and durable charging/discharging ability.

Computational Prediction of Stacking Mode in Conductive Two-Dimensional Metal-Organic Frameworks: An Exploration of Chemical and Electrical Property Changes.

Conductive two-dimensional metal-organic frameworks (2D MOFs) have attracted interest as they induce strong charge delocalization and improve charge carrier mobility and concentration. However, characterizing their stacking mode depends on expensive and time-consuming experimental measurements. Here, we construct a potential energy surface (PES) map database for 36 2D MOFs using density functional theory (DFT) for the experimentally synthesized and non-synthesized 2D MOFs to predict their stacking mode. The DFT PES results successfully predict the experimentally synthesized stacking mode with an accuracy of 92.9% and explain the coexistence mechanism of dual stacking modes in a single compound. Furthermore, we analyze the chemical (i.e., host-guest interaction) and electrical (i.e., electronic structure) property changes affected by stacking mode. The DFT results show that the host-guest interaction can be enhanced by the transition from AA to AB stacking, taking H2S gas as a case study. The electronic band structure calculation confirms that as AB stacking displacement increases, the in-plane charge transport pathway is reduced while the out-of-plane charge transport pathway is maintained or even increased. These results indicate that there is a trade-off between chemical and electrical properties in accordance with the stacking mode.