CH4 Molecules Research Articles

Bound and autoionizing potential energy curves in the CH molecule

This article presents a method of computing bound state potential curves and autoionizing curves using fixed-nuclei R-matrix data extracted from the Quantemol-N software suite. It is a method based on two related multichannel quantum-defect theory approaches. One is applying bound-state boundary conditions to closed-channel asymptotic solution matrices, and the other is searching for resonance positions via eigenphase shift analysis. We apply the method to the CH molecule to produce dense potential-curve datasets presented as graphs and supplied as tables in the publication supplement.

Carbon black production characteristics and mechanisms from pyrolysis of rubbers

Pyrolysis is a promising way to treat the waste tires for high value carbon black production. However, the carbon black formation mechanism is still unclear due to the complex decomposition and polymerization reactions during the pyrolysis of tire components. In this study, the production behavior, characters, and mechanism of carbon black from pyrolysis of natural rubber (NR), butadiene rubber (BR), and styrene-butadiene rubber (SBR) were investigated. The yield of carbon black was increased from 20.8%–24.4% to 47.9%–56.7% with the increase of pyrolysis temperature from 1100 to 1300°C. Although the carbon black production yield from NR was lower than that of BR and SBR at 1300°C, the graphitization degree (ID/IG = 2.22), microcrystal length (3.17 nm) and mean particle diameter (90.3 nm) of the carbon black derived from NR were the highest. The volatile evolution, carbon black nucleation mechanisms were revealed by reactive force-field molecular dynamics simulations. The pyrolysis of BR and SBR generated more C2H2, C2H3⋅, long carbon-chains and cyclic molecules than NR, which probably resulted in a higher carbon black yield than NR. With few defect borders, regular stacking and wrapping of the aromatic layers, the carbon black from NR exhibited more ordered nucleation and high graphitization degree.

A quad-core Zn (II) cluster-based microporous metal-organic framework with nonpolar cages for efficient removal of ethane from ethane/ethylene mixtures

Ethane (C2H6) and ethylene (C2H4) have similar physical and chemical properties, which are critical and difficult for the separation of C2H6/C2H4 mixtures in the petrochemical process. Traditional C2H4-selective adsorbents can separate the C2H6/C2H4 mixtures, but need further desorption treatment to obtain pure C2H4 production. On the contrary, high-pure C2H4 can be prepared in one step by C2H6-selective porous material. Herein, we present a caged metal-organic framework (GNU-2) based on Zn (II) clusters, which has advantageous adsorption sites and cavity pockets for the reverse capture of C2H6 from C2H6/C2H4 mixtures. At 298 K and 1 bar, high C2H6 uptake (5.10 mmol g−1) and C2H6/C2H4 selectivity (1.849) were attained based on the activated GNU-2 (GNU-2a), exceeding a number of top C2H6-selective adsorbents. Grand canonical Monte Carlo (GCMC) simulations exhibit that the appropriate chemical environment of nonpolar cage in GNU-2a allows it to continuously maintain closer van der Waals contacts between C2H6 molecule, saturated Zn cluster and nonpolar pore surface through multiple CH···O hydrogen interactions and CH···π hydrogen interactions. Moreover, dynamic breakthrough studies also show that GNU-2a displays the actual separation performances of C2H6.

Molecular Simulation of Thermodynamic Properties of CH4/CO2 Adsorption by Coal Molecules at Different Temperatures and Moisture Contents under Variable Pressure Conditions.

In order to further elucidate the thermodynamic mechanism of CH4/CO2 adsorption by coal molecules, the adsorption behavior of a molecular model of coal (C206H128O36N2) at Wucaiwan, Zhundong was investigated by applying Materials Studio 2020 and Monte Carlo (GCMC) simulation methods, and the adsorption behavior of CH4 and CO2 was studied from the thermodynamic point of view under the conditions of different temperatures, pressures, and moisture contents. The results showed that at different temperatures or moisture contents, CH4 molecules had a low-density scattering distribution and CO2 molecules had a high-density polymerization distribution. Temperature and moisture content and adsorption constants a and b were negatively correlated. Under the same conditions, the relationship between single- and binary-component adsorption amounts was CO2 > CH4 and the relationship between heat of adsorption was CO2 > CH4. When adsorption potential energy or entropy of adsorption was the same, the adsorption capacity was CO2 > CH4. Temperatures and moisture contents were negatively correlated with the total adsorption capacity of CH4/CO2; pressure was positively correlated with the total adsorption capacity of CH4/CO2. The effect of temperature on the equivalent heat of adsorption was greater than that of pressure at different temperatures, and the entropy of adsorption was positively correlated between temperature and CH4/CO2, while the amount of adsorption was negatively correlated with the entropy of adsorption. The effect of moisture content on the equivalent heat of adsorption was greater than that of pressure at different moisture contents, and the entropy of adsorption was negatively correlated between moisture content and amount of adsorption. The adsorption entropy of CH4/CO2 was negatively correlated, and the adsorption amount was positively correlated to the adsorption entropy. At a temperature above 318 K or moisture content above 10%, the total CH4/CO2 adsorption decreased significantly and the CO2 adsorption decreased significantly. From a thermodynamic point of view, the presence of a large amount of H2O had a much greater effect on CO2 than on CH4, and an increase in temperature or moisture content was unfavorable for CO2 sequestration, CO2 stripping of CH4, and control of CH4 diffusion and desorption, whereas at low temperature, high pressure, and moisture content <1%, the effect of stripping, sequestration, and control was good.

Facile shaping of flexible MIL-53(Al) for effective separation of propylene over propane

A facile granulation approach using polyvinyl butyral (PVB) as a polymer binder was developed to control the textural properties of the flexible metal–organic framework MIL-53(Al). The large pore (LP) structure of MIL-53(Al) contracted after granulation due to a strong interaction between MOF and polymer binder. This contraction enhances propylene's selectivity over propane at saturation pressure (region II), as confirmed by single-component adsorption isotherms. The adsorption kinetics showed faster adsorption of C3H6 compared to C3H8 over time in the case of the granules, while no difference was observed for the powder sample. Breakthrough experiments successfully separated C3H6 over C3H8 using MIL-53(Al)-B10% granules, whereas the pristine MIL-53(Al) powder did not separate the C3H8-C3H6 gas mixture. The breakthrough finding reaffirms that the observed gate-opening effect in MIL-53(Al) within pressure region I is ineffective for separating a mixed gas system containing propane and propylene. The constrained pores of the shaped granules could facilitate strong π-π stacking interactions with C3H6 and decrease the diffusion rate for C3H8 molecules. These findings indicate that the simple granulation approach can modulate the textural properties of flexible MIL-53(Al) and improve its selectivity for C3H6/C3H8 separation resulting from increased MOF-propylene affinity and kinetic factors.

On the Mechanism Underlying the Distinct Activities of Rutile-Type Metal Oxides Toward Methane Activation

We report herein a density functional theory study on the C–H bond activation of CH4 over several rutile-type metal oxide catalysts, namely IrO2(110), TiO2(110), and β-MnO2(110) surfaces. We find that CH4 is strongly chemisorbed on the IrO2(110) surface, which distorts the CH4 geometry. Together with a strong thermodynamic driving force derived from the formation of Ir–CH3 bond, the H–CH3 bond activation proceeds with a negative barrier. In contrast, a weakly chemisorbed CH4 molecule on the TiO2(110) surface cannot proceed to the C–H bond cleavage due to a high activation barrier and a low thermodynamic driving force. The reaction on the β-MnO2(110) surface, on the other hand, is found to begin with a weak CH4 physisorption, followed by the C–H bond scission with a low activation barrier. However, here, the formation of •CH3 radical is more preferred than the Mn–CH3 bond formation, most possibly due to the electrophilic nature of MnO that suitably renders the catalyst as a perfect electron acceptor for the H-atom abstraction of CH4. With such low barrier and stability of the •CH3 formation, we suggest β-MnO2(110) as a potential catalyst that is good not only for the H–CH3 bond activation but also for the methanol formation.

Molecular Dynamics Simulation of CH4 Displacement through Different Sequential Injections of CO2/N2

As a clean energy source, coalbed methane (CBM) produces almost no exhaust gas after combustion, and its extraction and efficient utilization play a key role in supporting sustainable development. Therefore, molecular dynamics simulations were used to research the diffusion of CH4 in coal after injecting CO2/N2 in different sequences and to clarify the efficiency of CBM extraction under different injection sequences, so as to contribute to sustainable development. The results show that the adsorption amounts of CO2 and N2 in different injection sequences are obviously different. To narrow the gap between the two injection amounts, the injection pressure of N2 can be appropriately increased and that of CO2 can be reduced, or N2 can be injected preferentially instead of CO2. When CO2 is injected first, the interaction energy between CH4 and coal is stronger and increases slightly with displacement time as a whole. The interaction energy curve of the N2 injection decreases, and the displacement effect becomes worse and worse. From the diffusion and relative concentration distribution of CH4, it can be seen that the diffusion of CH4 molecules outside the grain cell is more obvious when N2 is injected first. In terms of the number of CH4 molecules diffusing outside the crystal cell, it is less when CO2 is injected first than when N2 is injected first. The average value of the velocity distribution of CH4 increases slightly when CO2 is injected first and decreases significantly when N2 is injected first, but the average value is overall higher for N2 injection first. From the difference in diffusion coefficients before and after the gas injection, it can be seen that the decrease in permeability due to the expansion of the coal matrix by CO2 is more obvious than the increase in permeability due to the contraction of the coal matrix by N2.

Molecular dynamics simulation of micro mechanisms of gas and water migration and diffusion in shale reservoirs

Clarifying the fluid transport mechanism in nanoporous shale media for shale gas extraction is crucial. In this study, the microscopic mechanism of gas and water migration and diffusion in the nanopores of shale clay minerals is obtained through molecular dynamics simulation. Because of the different compositions and structures of different clay minerals in shale, the adsorption heats of different clay mineral surfaces with CH4 and H2O molecules are different. As the pressure increases, the adsorption heat of the clay mineral surfaces with CH4 and H2O molecules increases. At the same temperature and pressure, the adsorption heat of the clay mineral surfaces with H2O molecules is greater than that with CH4 molecules, and the high-energy adsorption sites on the surface of clay minerals are mainly occupied by H2O molecules, leading to H2O molecules significantly aggregating on the shale clay mineral surfaces, while CH4 molecules are dispersed in an disordered manner in shale clay minerals. The higher the pressure or the lower the temperature is in shale formations, the higher is the degree of aggregation of H2O molecules on the surface of clay minerals. The migration speed and fluidity of gas and water increase with the increase in temperature and decrease with the increase in pressure. At the same temperature and pressure, the migration speed of CH4 molecules is greater than that of H2O molecules. This is because H2O molecules are polar and have stronger intermolecular forces compared to CH4 molecules, resulting in weaker mobility of H2O molecules. The diffusion coefficient of CH4 molecules in kaolinite is the highest, followed by that in illite, and that in montmorillonite is the lowest. When the diffusion coefficient of H2O molecules in shale clay minerals is lower, the corresponding diffusion coefficient of CH4 molecules is higher.

Hydrogen: A Rising Star in Gas Medicine as a Mitochondria-Targeting Nutrient via Activating Keap1-Nrf2 Antioxidant System.

The gas molecules O2, NO, H2S, CO, and CH4, have been increasingly used for medical purposes. Other than these gas molecules, H2 is the smallest diatomic molecule in nature and has become a rising star in gas medicine in the past few decades. As a non-toxic and easily accessible gas, H2 has shown preventive and therapeutic effects on various diseases of the respiratory, cardiovascular, central nervous system, and other systems, but the mechanisms are still unclear and even controversial, especially the mechanism of H2 as a selective radical scavenger. Mitochondria are the main organelles regulating energy metabolism in living organisms as well as the main organelle of reactive oxygen species' generation and targeting. We propose that the protective role of H2 may be mainly dependent on its unique ability to penetrate every aspect of cells to regulate mitochondrial homeostasis by activating the Keap1-Nrf2 phase II antioxidant system rather than its direct free radical scavenging activity. In this review, we summarize the protective effects and focus on the mechanism of H2 as a mitochondria-targeting nutrient by activating the Keap1-Nrf2 system in different disease models. In addition, we wish to provide a more rational theoretical support for the medical applications of hydrogen.

DFT study of sensing properties of defected and transition-metal doped V2CF2 towards CH4

As a new type of gas sensor, MXenes material is of great significance in indoor harmful gas detection. The geometric, electronic, and magnetic properties of CH4 adsorbed on intact, F-vacancy defected, and transition-metal (TMs: Mn, Co, Ni, Zn, Nb, Mo) doped V2CF2 have been investigated based on density functional theory. Perfect V2CF2 and F-vacancy defected substrates exhibited low charge transfer, long adsorption distance, and small adsorption energy for CH4. The adsorption mechanism was physical adsorption. After introducing Co and Ni dopants, the adsorption mechanism of CH4 changed to be chemisorption. Additionally, the asymmetric electron spin distribution between the dopant and V atom caused the substrate to change from being non-magnetic to magnetic, as shown by the electronic density of states diagrams. The hybridization between TM-3d orbitals and the p orbitals of the CH4 molecule significantly improved the adsorption stability. It is hoped that the results could provide ideas for creating new CH4 gas sensors based on MXenes.

Micro-mechanism of the effect of multi-component gas injection on methane recovery

To investigate how the micro-mechanism of multi-component gas injection affects the process of retrieving methane, a combination of density functional theory and molecular dynamics simulation method has been conducted under different gas injection ratios of CO2 and N2. The results of DFT demonstrate that the adsorption energy of the gas molecules over bituminous coal fragment are in order of CO2 > CH4 > N2. Independent gradient model analyses show that the Van der Waals interactions are the dominant force contributing to these three adsorption behaviors. To gain further insight into the influence of functional groups on CH4 adsorption, the radial distribution function analyses have been performed. It was found that oxygen-containing functional groups have a substantial impact on the adsorption of CH4 on coal molecules. Among these, CH4 preferentially adsorb around the hydroxyl group of coal molecule. Moreover, density profiles of the three gas molecules within nanopores demonstrate that CO2 molecules cause CH4 molecules to desorb by molecular swapping. In contrast, N2 slows down CH4 adsorption spontaneity by lowering CH4 partial pressure. Furthermore, it should be noted that increasing the proportion of CO2 in the gas mixture system can significantly improve the displacement efficiency of CH4. Conversely, the diffusion coefficient becomes small. The microscopic mechanism revealed in the present work helps us gain a better understanding of gas displacement processes, which provides new insights for optimizing gas injection compositions for field applications.

Understanding the performance of RHO type zeolite membrane for CH4/N2 separation based on molecular dynamics and deep neural network methods

This study shows a molecular dynamics (MD) simulation study on the performance of the RHO zeolite membrane for separating nitrogen from methane/nitrogen gas mixtures. The contamination of natural gas, predominantly composed of methane, with nitrogen diminishes its value. Zeolite membranes offer promising prospects for gas separation due to their stability, rigid pore structure, and molecular sieving properties. The study investigates the impact of pressure difference (up to 30 MPa), feed composition, and membrane thickness on the separation rate at a system temperature of 298 K. Results demonstrate that the RHO zeolite membrane exhibits high permeability and selectivity for N2 separation, surpassing the upper limit defined by Robson with a maximum permeability of 2.14 × 105 GPU (Gas Permeation Units). Exceptional selectivity of N2 over CH4 molecules is observed. Additionally, altering the feed composition and membrane thickness positively influences the membrane's separation performance, thereby enhancing its efficiency. The findings contribute to the advancement of separation technologies, providing valuable insights into the potential application of zeolite membranes for efficient N2 separation from CH4/N2 gas mixtures in natural gas processing. Furthermore, the study explores the use of Deep Neural Network (DNN) models to predict the membrane's performance under diverse operating conditions. The DNN models, trained using simulation data from MD simulations, exhibit high accuracy with a coefficient of determination (R2) exceeding 0.9, ensuring reliable predictions. The integration of DNN models facilitates the optimization of zeolite membrane-based gas separation systems, improving their design and operation.

Metastable structure II methane hydrate: A bridge to obtain high methane uptake in the presence of thermodynamic promoter

The addition of thermodynamic promoters is a promising and perhaps the only effective method to reduce hydrate formation conditions. However, this is achieved at the cost of the gas storage capacity reduction since the thermodynamic promoter will occupy some hydrate cages. To date, there is no effective method that can simultaneously limit this negative effect and obtain high water-to-hydrate conversion. In this work, we determine the methane (CH4) hydrate formation mechanism in the presence of a thermodynamics promoter, Cyclopentane (CP), and find that structure II (Str.II) CH4 hydrate, as a metastable intermediate structure of the reaction, plays a quite significant role in encapsulating CH4 molecules in some 51264 cages (Str.II hydrates) and facilitating structure I CH4 hydrate formation, thereby increasing gas uptake significantly. A CH4 uptake, as high as 141.21 mmol/molH2O, is obtained from this work. Relative to the acknowledged limit of CH4 uptake of Str.II hydrates formed commonly in the presence of same mole fractions of thermodynamics promoter (8(Promoter)·16(CH4)·136H2O)), the highest increase in CH4 uptake is up to 232.75 %. These results would stimulate the development of the hydrate reaction theory and provide a new direction for promoter design.

Hop, Skip, and Jump: Hydrogen Molecular Transport through Amorphous Polyethylene Matrices Studied via Molecular Dynamics Simulations.

In the pursuit of advancing and diversifying energy technologies for a more sustainable future, the possibilities of hydrogen (H2) usage will broaden, as will our understanding of its containment materials. Polyethylene (PE) has a vast assortment of uses and applications, which are growing with demands for alternative energy possibilities. One use of PE liner is as a prime candidate for nonmetallic piping and pressurized type IV storage devices. Such applications require PE to effectively prevent H2 transport through containment systems. To study the molecular transport mechanism of hydrogen through polymeric barriers, a system containing hydrogen molecules absorbed within amorphous PE is modeled here using molecular dynamics simulations. The simulations are conducted within a range of temperatures that span the glass transition temperature of amorphous PE. The simulated PE displays bulk density, radius of gyration, and self-diffusion coefficient that are consistent with experimental data. The simulated trajectories are interrogated to study the movement of the guest gas molecules. The results show that the diffusion coefficients increase with temperature, as expected. However, the mobility of the PE chains is found to affect the mobility of absorbed H2 molecules to a much lower extent than it affects that of CH4 molecules because of the much smaller size of the former than of the latter guest. From a molecular perspective, a "hopping" mechanism is observed, according to which H2 molecules hop between one vacant free volume space to another within the polymer matrix, in combination with longer, straight, undisturbed "jumps" or "skips" along directions aligned with regions of ordered PE chains. This suggests that the orientation of the crystallites within the semicrystalline PE matrix affects the H2 containment. Implications of these findings toward PE usage as containment material are discussed.

Low-Temperature Propane Activation and Mineralization over a Co3O4 Sub-nanometer Porous Sheet: Atomic-Level Insights.

Light alkanes make up a class of widespread volatile organic compounds (VOCs), bringing great environmental hazards and health concerns. However, the low-temperature catalytic destruction of light alkanes is still a great challenge to settle due to their high reaction inertness and weak polarity. Herein, a Co3O4 sub-nanometer porous sheet (Co3O4-SPS) was fabricated and comprehensively compared with its bulk counterparts in the catalytic oxidation of C3H8. Results demonstrated that abundant low-coordinated Co atoms on the Co3O4-SPS surface boost the activation of adsorbed oxygen and enhance the catalytic activity. Moreover, Co3O4-SPS has better surface metal properties, which is beneficial to electron transfer between the catalyst surface and the reactant molecules, promoting the interaction between C3H8 molecules and dissociated O atoms and facilitating the activation of C-H bonds. Due to these, Co3O4-SPS harvests a prominent performance for C3H8 destruction, 100% of which decomposed at 165 °C (apparent activation energy of 49.4 kJ mol-1), much better than the bulk Co3O4 (450 °C and 126.9 kJ mol-1) and typical noble metal catalysts. Moreover, Co3O4-SPS also has excellent thermal stability and water resistance. This study deepens the atomic-level insights into the catalytic capacity of Co3O4-SPS in light alkane purification and provides references for designing efficacious catalysts for thermocatalytic oxidation reactions.

Insights into behaviors of guest and host molecules in methane hydrate formation process in the presence of kinetic inhibitors via in-situ micro-Raman spectroscopy

In-situ microscopic observation on methane hydrate formation in the presence of kinetic hydrate inhibitor, poly (vinyl caprolactam) (PVCap) or poly (N-isopropyl acrylamide) (PNIPAM), is conducted with a confocal Raman imaging microscope, and the behaviors of CH4 molecules and water molecules in hydrate formation process are studied to understand the inhibition mechanism. It is found that both PVCap and PNIPAM have influences on hydrate formation, but their interactions with host and guest molecules are different. PVCap with cyclic pendant groups works better on preventing hydrate formation from the gas–liquid interface into the bulk solution, while PNIPAM with acyclic pendant groups is more effectively on inhibiting hydrate growth to well-ordered clathrate structures. Those are caused by the difference in the prominent inhibition mechanism of the two types of kinetic hydrate inhibitors, lactam-based PVCap mainly limiting the diffusion of CH4 molecules from the gaseous phase to the liquid phase, while non-lactam PNIPAM undermining hydrate growth by retarding the rearrangement of water molecules to form clathrate structures.

Molecular simulation of CH4 and CO2 adsorption behavior in coal physicochemical structure model and its control mechanism

In order to clarify the microscopic coupling mechanism among chemical composition and structure, nanopores and gas adsorption, this study used molecular simulation to investigate the adsorption behavior of CH4 and CO2 molecules in different coal physicochemical structure models under various environment conditions. The results show that with the dissolution of low molecular weight compounds (LMWCs), the absolute adsorption capacity for CO2 and CH4 in aromatic pores gradually increases, and slit pores show a more obvious promotional effect on gas adsorption. On the other hand, observing the radial distribution function(RDF) between the main functional groups in coal and CH4/CO2, oxygen-containing functional groups and aromatic structures display a significant impact on the distribution of gas molecules on coal surface, especially –COOH and -O- groups. While free LMWCs are easy to generate competitive adsorption with gas molecules. Further, on the basis of adsorption heat and energy changes in coal-gas system, it concludes that CH4 molecules on the coal surface always keep physical adsorption, but CO2 molecules are dominated by physical adsorption with weak chemical adsorption. Finally, the relationship among chemical composition and structure, nanopores and gas adsorption is established to reveal the microscopic coupling effect during gas adsorption.

Resolving Temperature-Dependent Hydrate Nucleation Pathway: The Role of "Transition Layer".

Understanding the nucleation of natural gas hydrate (NGH) at different conditions has important implications to NGH recovery and other industrial applications, such as gas storage and separation. Herein, vast numbers of hydrate nucleation events are traced via molecular dynamics (MD) simulations at different degrees of supercooling (or driving forces). Specifically, to precisely characterize a hydrate nucleus from an aqueous system during the MD simulation, we develop an evolutionary order parameter (OP) to recognize the nucleus size and shape. Subsequently, the free energy landscapes of hydrate during nucleation are explored by using the newly developed OP. The results suggest that at 270 K (or 0.92 Tm supercooling, where Tm is the melting point), the near-rounded nucleus prevails during the nucleation, as described from the classical nucleation theory. In contrast, at relatively strong driving forces of 0.85 and 0.88 Tm, nonclassical nucleation events arise. Specifically, the pathway toward an elongated nucleus becomes as important as the pathway toward a near-rounded nucleus. To explain the distinct nucleation phenomena at different supercoolings, a notion of a "transition layer" (or liquid-blob-like layer) is proposed. Here, the transition layer is to describe the interfacial region between the nucleus and aqueous solution, and this layer entails two functionalities: (1) it tends to retain CH4 depending on the degrees of supercooling and (2) it facilitates collision among CH4, which thus promote the incorporation of CH4 into nucleus. Our simulation indicates that compared to the near-rounded nucleus, the transition layer surrounding the elongated nucleus is more evident with the higher collision rate among CH4 molecules. As such, the transition layer tends to promote the elongated nucleus pathway, while offsetting the cost of larger surface free energy associated with the elongated nucleus. At 0.92 Tm, however, the transition layer gradually disappears, and classical nucleation events dominate. Overall, the notion of "transition layer" offers deeper insight into the NGH nucleation at different degrees of supercooling and could be extended to describe other types of hydrate nucleation.

Theoretical design of an effective He separation membrane based on nanoporous C9N4 monolayer

Motivated by the design of high-performance membranes for helium (He) separation, the He separation properties of the C9N4 membrane was systemically investigated via the combination of first-principles methods and molecular dynamics simulations. The gases (He, Ne, Ar, N2, O2, CO, CO2, and CH4) are all weakly physisorbed on the C9N4 membrane. The diffusion energy barrier for He is just 0.07 eV, but that of Ne, Ar, N2, O2, CO, CO2, and CH4 molecules is 0.14, 0.87, 0.55, 0.27, 0.44, 0.65, and 1.45 eV, respectively. The C9N4 monolayer exhibits ultra-high He selectivity relative to other gases in a wide temperature range. The He permeance of the C9N4 membrane is 1.5 × 10−3 mol·s−1·m−2·Pa−1 at room temperature, which is much higher than the acceptance value of industrial production standard. In addition, MD simulations reveal that the He separation process should be operated below 500 K so that can obtain the ultra-highly purified He gas via the C9N4 membrane. It thus shows that the C9N4 membrane has excellently high selectivity and permeance for He separation, and it is hopefully inspired experimentalists to realize the promising He separation membrane based on the C9N4 monolayer.

Exploration of Pt-doped Janus WSSe monolayer as a typical gas sensor for condition assessment in XLPE cables

To evaluate the operation status of the XLPE cables in the power system, we purpose Pt-doped WSSe (Pt-WSSe) monolayer as a novel gas sensor for detections of the XPLE typical gases under the insulation defects. The adsorption and sensing mechanisms of the Pt-WSSe monolayer upon five typical gases, namely CO, C2H6, C2H4O, C4H6O and C8H8O are uncovered in this work, using the first-principles theory. We find that the for Pt-doping on Se-surface of the Janus WSSe monolayer is more energy-favorable and chemical stable, with the formation energy of −0.29 eV, and the bandgap of the identified Pt-WSSe monolayer is obtained as 1.34 eV. Besides, the Pt-WSSe monolayer performs chemisorption upon CO, C2H4O, C4H6O and C8H8O molecules, while performs physisorption upon C2H6 molecule, and the adsorption energies are calculated as −1.88, −0.97, −0.77, −1.55 and −1.62 eV, respectively. These gas interactions deform the electronic property of the Pt-WSSe monolayer, causing the remarkably change in its bandgap, and the caused sensing responses indicate the strong potential to be a potential resistance-type gas sensor upon CO, C2H4O and C4H6O detections, with the sensing response of −93.4 %, −97.5 % and −99.7 %, respectively. Moreover, the limited change in the work function (WF) of Pt-WSSe monolayer suggests its unsuitability to be a WF-type gas sensor for detection of XLPE typical gas species. All these findings not only illustrate the Pt-doping behavior on the physicochemical properties of Janus WSSe monolayer, but also uncover the gas sensing mechanism of metal-doped Janus TMDs for explorations of novel sensing materials.