Maximum Storage Capacity Research Articles

Study on CO2-Enhanced Oil Recovery and Storage in Near-Depleted Edge–Bottom Water Reservoirs

The geological storage of carbon dioxide (CO2) is a crucial technology for mitigating global temperature rise. Near-depleted edge–bottom water reservoirs are attractive targets for CO2 storage, as they can not only enhance oil recovery (EOR) but also provide important potential candidates for geological storage. This study investigated CO2-enhanced oil recovery and storage for a typical near-depleted edge–bottom water reservoir that had been developed for a long time with a recovery factor of 51.93%. To improve the oil recovery and CO2 storage, new production scenarios were explored. At the near-depleted stage, by comparing the four different scenarios of water injection, gas injection, water-alternating-gas injection, and bi-directional injection, the highest additional recovery of 3.62% was achieved via the bi-directional injection scenario. Increasing the injection pressure led to a higher gas–oil ratio and liquid production rate. After shifting from the near-depleted to the depleted stage, the most effective approach to improving CO2 storage capacity was to increase reservoir pressure. At 1.4 times the initial reservoir pressure, the maximum storage capacity was 6.52 × 108 m3. However, excessive pressure boosting posed potential storage and leakage risks. Therefore, lower injection rates and longer intermittent injections were expected to achieve a larger amount of long-term CO2 storage. Through the numerical simulation study, a gas injection rate of 80,000 m3/day and a schedule of 4–6 years injection with 1 year shut-in were shown to be effective for the case considered. During 31 years of CO2 injection, the percentage of dissolved CO2 increased from 5.46% to 6.23% during the near-depleted period, and to 7.76% during the depleted period. This study acts as a guide for the CO2 geological storage of typical near-depleted edge–bottom water reservoirs.

HyStor: An experimental database of hydrogen storage properties for various metal alloy classes

In this work, we introduce the HyStor database, consisting of 1282 metal alloys along with their maximum hydrogen storage capacity (H2wt%) at a given absorption temperature. The curated HydPark database consist of 831 entries. We sourced compositions from research articles and various patent documents, resulting in addition of 451 compositions to the HydPark database. The addition is reflected in the data across all existing classes of alloys. Further, low entropy alloys (LEA), medium entropy alloys (MEA) and high entropy alloys (HEA) have been newly included classes. This has broadened the scope of the database to encompass the latest materials of interest for hydrogen storage. HyStor contains representation of 54 elements, with a temperature range of 200–800 K, and H2wt% ranging from 0.1 to 7.19. We conducted thorough checks for duplicate entries, erroneous data, and conflicting compositions within the database to ensure data quality. Furthermore, we conducted multiple tests to identify potential outlier compositions. The data curation and updation reflects into slight improved error metrics of the HYST model, reducing the Mean Absolute Error (MAE) from 0.31 to 0.29 and increasing the R2 score from 0.77 to 0.79.

Aging of mineral dusts and proxies by uptake of methylglyoxal: A Knudsen cell study

This study investigates interactions between methylglyoxal (MGL) and 29 different samples, such as clays, proxies and natural dusts from the arid regions of the planet. Initial and quasi steady state uptake coefficients (ɣ0 and ɣqss) of MGL are determined using a Knudsen cell at concentration of 70 ppb, under dry conditions. Remarkably high ɣ0 values for MGL, ranging from 0.05 to 0.67, are determined, close to those of radical species, suggesting a high affinity for dusts. ɣ0 is evidenced to be linearly correlated with the Al/Si ratio of dust samples, indicating a specific initial affinity of MGL with aluminum surface sites. Ɣqss, determined after 40 minutes of exposure, ranges from 2.9 × 10-7 to 5.9 × 10-6. Ɣqss is linearly correlated with Ti/Si ratio, highlighting specific affinity of MGL with titanium. The impact of concentration on ɣqss is investigated on Gobi dust with MGL concentrations ranging from 0.1 ppt to 2.2 ppm. Ɣqss increases when MGL concentration decreases. Under typical dust storm conditions, MGL uptake competes with gas phase removal by OH radicals or photolysis. In addition, the maximum storage capacity of MGL by samples is determined at 2 ppm with Knudsen cell. MGL uptake does not exceed a compact monolayer on natural dust samples, whereas on some surrogates multilayer uptake is reached. Comparison of ɣ0 and ɣqss of glyoxal and MGL shows that MGL generally exhibits higher affinity with samples. The maximum number of molecules taken up by Gobi dust (Nmax) of MGL is compared with those for isoprene, isopropanol and acetic acid retrieved from literature. It points at the dependance of Nmax on chemical functionality of VOCs: oxygenated compounds exhibit higher interactions with dust. Data are available to increase the representativeness of modeling.

Density Functional Investigations on 2D‐Be2C as an Anode for Alkali Metal‐Ion Batteries

ABSTRACTMetal‐ion batteries are in huge demand to cope with the increasing need for renewable energy, especially in automobiles. In this work, we apply first‐principle calculations to examine two‐dimensional beryllium carbide (2D‐Be2C) as a possible anode material for metal‐ion (Na and K) batteries. 2D‐Be2C is a semiconductor and becomes metallic by adsorbing metal ions. Negative adsorption energy indicates stable adsorption on the monolayer of Be2C. Alkali metal diffusion barrier and optimum path for minimum energy are studied within the framework of the climbing image nudged elastic band method. Here, six intermediate images are considered between the initial and final states. The lowest diffusion barriers for a single adsorbed Na and K atom are 0.016 and 0.026 eV, respectively. A maximum open circuit voltage of around 1 V is computed for K ions, whereas 0.5 V is for Na ions. Also, the maximum storage capacity of the Be2C monolayer is estimated at 1785 Ah/kg.

Analytical derivation of optimal irrigation water depth for efficient irrigation scheduling.

Optimal irrigation water depth is a crucial parameter in irrigation engineering, often referred to as root zone depth. It is typically assumed to lie between 1 and 1.5m below the ground surface, depending on the crop and soil types as well as the practitioner's skill and experience. This approach can lead to inefficient irrigation scheduling. Coupling Richards' equation with the Soil Conservation Service Curve Number (SCS-CN) concept and using the three-phase diagram of soil column widely used in geotechnical engineering, this paper suggests an analytical expression for optimal irrigation water depth providing the maximum storage capacity of a soil depending on its hydraulic/storage properties. The results for winter wheat crop in different hydrologic soil groups show that the use of the proposed concept can lead to savings of 71.79% and 57.69% of irrigation water in sandy soils (HSG-A) compared to that used in traditional irrigation considering lump-sum 1.5m and 1m optimal irrigation water depths, respectively. In the case of silty loam soils (HSG-C), these savings can assume 52.42% and 28.62%, respectively. The proposed relation can also be of great help in volumetric assessment of field capacity, moisture content, maximum water storage capacity (of different agricultural soils), and avoiding the issue of waterlogging that may arise from over-irrigation and thus is useful in efficient irrigation scheduling as well as in sustainable agricultural water management.

Enhanced hydrogen adsorption properties of Zeolite Templated Carbon via chemical activation: DFT study

In this study, Density Functional Theory (DFT) simulation method was applied to show that hydrogen-storage properties of Zeolite Templated Carbon (ZTC) can be enhanced via chemical activation. Study results calculated via simulation and the Monte Carlo integration technique showed that in comparison to unactivated ZTC, the theoretical specific surface area (SSA) for Zeolite Templated Activated Carbon (ZTAC) increased by 4.79 and 2.13 %, when activated with either Zinc dichloride (ZnCl2) or Potassium Hydroxide (KOH), respectively. In addition, calculation of accessible surface area (ASA) resulted in 7809.40 m2/g and 7611.74 m2/g, correspondingly. Simulations of H2 adsorption revealed that H2 molecules were adsorbed primarily on the concave region of the ZTAC. Also, it was found the that the largest amountof H2 adsorbed molecules on ZTAC activated with either ZnCl2 or KOH were13 and 15, and the average binding energies were 0.184 eV and 0.202 eV, respectively. In this regard, the maximum hydrogen storage capacity obtained in this study was 5.2 wt% (ZTAC-13H2) and 5.95 wt% (ZTAC-15H2) with a volumetric density of 0.065 kg H2/L and 0.074 kg H2/L for the ZTAC activated with either ZnCl2 or KOH. These results are in accordance with the U.S. Department of Energy (DOE) ultimate target by the 2025 year. In addition, thermal stability and desorption temperatures of ZTAC structures were determined via molecular dynamics simulations and through the van’t Hoff equation, showing that hydrogen molecules were easy to desorb at room temperature (T=300 K). These results pose these systems suitable for automotive onboard applications, leading to future research on synthesis techniques of ZTAC materials which certainly require more experimental investigation.

Application of bionic topology to latent heat storage devices

Latent heat storage is employed to address the intermittent supply of renewable energy, and enhancing heat transfer in phase change materials (PCMs) is pivotal for achieving effective heat storage. Currently, the predominant method for improving heat transfer is through the integration of high thermal conductivity fins into heat storage devices. This study introduces an innovative design of a three-tube phase change heat storage device created through bionic topology optimization. The impact of parameters such as penalty factors and filtering radius on the topology structure is analyzed, and the optimal range of fin volume fraction is determined based on energy storage density and energy storage time. Considering the influence of natural convection on heat transfer properties, four distinct heat storage models, including topology-optimized fins, are compared. The heat transfer and flow properties during the processes of melting and solidification, as well as their field synergy, are investigated. The study reveals that the optimized fins exhibit more bionic fractal structures and a larger, more uniform heat transfer contact area. Compared to traditionally optimized fin structures, this research reduces the heat storage time of the three-tube heat storage device by 21.96 % and the heat release time by 38.13 % without compromising the maximum heat storage capacity. The topology-optimized fins demonstrate a fractal dimension similar to natural fractal structures such as branches, leaf veins, antlers, and snowflakes. This study presents a novel bionic structural design approach for high-performance latent heat storage systems.

Spatial evolution of CO2 storage in depleted natural gas hydrate reservoirs and its synergistic efficiency analysis

Carbon neutrality is now a common strategic target worldwide, with geological storage seen as the mainstream scheme to address CO2 emissions and the greenhouse effect. Depleted natural gas hydrate reservoirs (DNHR), with their high-pressure, low-temperature environment, could capture CO2 in the form of hydrates, being an innovative way for carbon storage. A lab-scale reactor was used in this work to simulate CO2 injection into the reservoir after gas hydrate exploitation. As expected, it was found that the low-temperature environment of the depleted reservoir at the end of gas production provided a high driving force and accelerated the rate of CO2 hydrate formation. Consequently, the maximum gas storage capacity was increased by 66% by optimizing the injection timing and reducing the gas injection flow rate to enable enough hydrate formation. Besides, the formation of CO2 hydrate in the DNHR could also help stabilize the reservoir to achieve a more efficient CH4 production and CO2 storage. This study provides a novel strategy for gas hydrate exploitation as well as subsequent geological storage of CO2 in depleted natural gas hydrate reservoirs by making full use of their favorable conditions.

Effect and mechanism of graphite addition on microstructures and hydrogen storage properties of Mg–Y–Zn alloy

In this work, the Mg-9.1Y-1.0Zn alloy are prepared by semi-continuous casting, and then mechanical milled with graphite. The microstructures and hydrogen storage properties of milled composite are systematically studied. The results show that the as-cast Mg-9.1Y-1.0Zn alloy exhibits serious agglomeration after milling. The addition of graphite significantly restrains the agglomeration of alloy and further refines the particles. Compared with as-cast Mg-9.1Y-1.0Zn alloy, the hydrogen storage properties of Mg-9.1Y-1.0Zn alloy milled with graphite is greatly improved. It needs only three times activation to be fully activated and its maximum hydrogen storage capacity is about 6.7 wt%. Besides, its dehydrogenation activation energy is decreased by about 40 kJ mol−1 relative to as-cast Mg-9.1Y-1.0Zn alloy. During hydrogen absorption and desorption, the stable YH2 hydride is generated by the disproportionation decomposition of LPSO phase. The graphite and in-situ formed YH2 present the synergistic confinement and catalysis effects on the milled Mg–Y–Zn alloy particles, which is conductive to the enhancment of hydrogen storage properties.

Advanced eco-friendly power and cooling cogeneration-thermal energy storage utilizing phase change materials and chemisorption in renewable-based configurations

Increasing the reliability, stability, and safety of renewable energy systems depends on the integration of energy storage systems in order to balance energy production and demand. This research introduces an innovative system that combines a chemisorption unit, a phase change material (PCM)-based thermal energy storage (TES) mechanism, and a solar thermal unit with Linear Fresnel Reflectors (LFRs), tailored for residential usage. The system’s performance and dynamics are examined using TRNSYS and MATLAB software tools. Within this system, electricity is produced via a turbine propelled by the pressure differential created by chemical reactions within a chemisorption unit. Concurrently, cooling was facilitated through the ammonia evaporation process within an evaporator. At heat source temperatures between 100–200 °C, the system achieved a maximum electricity output of 2,718.9 W and a cooling rate of 14,601.5 W. The energy efficiency peaked at 46.32 %, and exergy efficiency at 40.78 %. The thermal energy storage component, with a volume of 1.5 m3, achieved a maximum storage capacity of 253.7 kWh. The study shows that higher heat source temperatures enhance production capacity but reduce the coefficient of performance (COP) for cooling by approximately 25 %. Overall, the system demonstrates significant potential for improving the efficiency and reliability of renewable energy systems.

Adsorption and diffusion behavior of lithium atom on boron-doped armchair graphene nanoribbon- A dispersion-corrected DFT study

In this paper, we study the relevance of considering dispersion interactions in DFT calculations to determine the adsorption behavior of lithium atom(s) on boron-doped armchair graphene nanoribbons. Our findings suggest that substitutional doping with boron atoms makes the AGNR electron-deficient which results in charge transfer from Li to the AGNR. Li atom binds more strongly to B-doped AGNR than pristine AGNR. A stronger Li-C interaction prevents the clustering of Li atoms, thus, inhibiting dendrite growth. The maximum storage capacity of B-doped AGNR reaches to 1261 mAh/g. B-doped AGNR offers a lower diffusion barrier of 0.19 eV to Li atom as compared to pristine AGNR. From the analysis of density of states, it is observed that the semiconducting nature of both pristine and B-doped AGNRs turns into metallic after the adsorption of lithium atom. Our results show that B-doped AGNR can be used as a potential anode material of lithium-ion batteries.

Experimental and numerical investigation of debris flow interception using multiple stepped flexible barriers

Flexible barriers are a type of environmentally friendly and easily constructed retaining structure. Owing to the deformability and limited strength of the flexible barrier material, these barriers can only be used in small- or medium-sized debris-flow gullies. In this study, we proposed an improved layout, namely the multiple stepped flexible barriers, to address the limitations of traditional flexible barriers in the application of debris-flow control. We used experimental and numerical methods to investigate the separation effect of the multiple stepped flexible barriers and their stress and strain distributions in solid aggradation after reaching its maximum storage capacity. The results demonstrated that the ability of the multiple stepped flexible barriers to separate large particles gradually decreases with increasing debris-flow density, which implies that the debris-flow regulation ability of the multiple stepped flexible barriers decreases with increasing debris-flow density. When the debris-flow density exceeds 2200 kg/m3, the multiple stepped flexible barriers will completely lose their ability to reduce the density of debris flows. In addition, the thickness of the solid aggradation initially increases and then subsequently decreases upstream; the thickness of the solid aggradation increases with increasing debris-flow density. The results obtained from numerical simulation demonstrated that there would be relatively large shear stress and shear strain near the bottom of each flexible barrier. When the longitudinal spacing of the flexible barriers increases to 1.6 times their height, the internal stress of the upper aggradation layer that was transferred to the lower layer gradually weakens or disappears. Under this condition, the soil pressure of the flexible barrier is relatively small. The results of this study provide guidance for the design and construction of multiple stepped flexible barriers in wide debris-flow gullies.

Experimental study on the influence of particle size and grain grading on the CO2 hydrate formation and storage process in porous media

CO2 sequestration in sediments as hydrate form is considered to be a promising way to achieve CO2 emission reduction in the atmosphere. The key problem with hydrate-based technology for CO2 geological storage is the evaluation of the formation process and gas storage capability of hydrate. In this study, the fundamental issue of different particle size and grain grading affected CO2 hydrate formation and storage characteristics in porous media was deeply analyzed. The effect of various particle sizes and grain grading on the gas consumption rate and gas storage capacity of CO2 hydrate were quantitatively illustrated. The results indicated that the hydrate formation is more difficult in porous media with tiny particle sizes. The gas storage capacity and gas consumption rate of CO2 hydrate increased as the particle size increased within a range of 10–63 μm. The maximum gas storage capacity attains 25.65 L/L when the particle size is 63 μm. Besides, compared with single particle size, porous media with grain gradation is adverse to hydrate formation. The results also show that, the obstruction effect on the gas consumption rate and gas storage capacity is more obvious with the increase of the differences in grain gradation. The cooperative impact of particle size and gradation on hydrate formation was studied. The closer the size of the mixed particles is, the more favorable to hydrate formation. The relevant results will aid in comprehending the hydrate formation properties in submarine sediments and will serve as an essential theoretical reference and guide for CO2 capture and sequestration hydrate-based method.

Synthesis and Characterization of 3D MnNi2O4@MnNi2S4/NF-MOF-67-rGO nanoflower@nanosheet for ultra-high capacity electrode material

Abstract This study reports a novel 3D MnNi2O4@MnNi2S4/NF-MOF-67-rGO core-shell nanoflower@nanosheet synthesized at very high temperature and pressure shows an outstanding electrode substance for ultra-high super capacitor. The structure of MnNi2O4@MnNi2S4 was determined by using infrad red spectrum, scanning electron microscopic images and cyclic voltammetric techniques. The core (MnNi2O4) and shell (MnNi2S4) are both dynamic resources and they are involved in the Faraday redox processes to make possible the MnNi2O4@MnNi2S4 conducting device to acquire more electrochemical properties. The power capacitance of the MnNi2O4@MnNi2S4 electrode material reaches 805.09 C g−1 while the density of the current is 1.0 A g−1. Furthermore, the preservation rate of specific capacity of the MnNi2O4@MnNi2S4 electrode reaches 91.50% after the five thousand charge - discharge cycles while the density of current is 20.0 A g−1. The energy density for the MnNi2O4@MnNi2S4//AC material attains 74.64 Wh kg−1 at a energy density of 774.05 Wh kg−1. In addition, the MnNi2O4@MnNi2S4 //AC shows exceptional self-discharge properties. Therefore, the MnNi2O4@MnNi2S4 conducting device presents wide-ranging utilities and applications for capacitors of the battery-type. In this work, a novel 3D MnNi2O4@MnNi2S4 /NF-MOF-67-rGO core-shell nano arrangement was effectively grown-up on the Nickel foam via the reaction mixture growth technique, which misplaced the conductive additive and addition of binder and the complex method of electrode fabrication. It is quite remarkable that the maximum energy storage capacity of the 3D MnNi2O4@MnNi2S4/NF-MOF-67-rGO reaches 3579.60 F g−1 at the current density of 1.0 A g−1 and 1008.50 F g−1 at the current density of 20.0 A g−1. At a given density of current of 15.0 A g−1, the retention rate of maximum energy storage capacity reaches 94.10 % after 5 cycles, showing excellent cycling performances.

Unraveling space and time variability in maximum water storage among sunflower organs: Implications for wetness duration

Vegetation wetness significantly alters the plant microclimate, thereby influencing plant functionality, growth, and yield. Prolonged wetness periods can exacerbate the risk of attack of various plant diseases. Maximum water storage capacity is a crucial parameter for modeling wetness duration, as it sets the upper limit for free water available for evaporation. This study aimed to achieve three main goals: (i) to investigate the maximum water storage capacity of distinct sunflower organs (leaves, stems, and capitula) and their constituent phytoelements, (ii) to establish relationships between maximum water storage and visible morphological characteristics, and (iii) to assess the impact of maximum water storage on phytoelement wetness duration. Morphological and micrometeorological measurements were conducted within a sunflower field plot. Maximum water storage capacity was determined in the laboratory using phytoelements collected from the field. For the capitula and its constituent phytoelements, this capacity was monitored throughout their development. Phytoelement size and orientation were quantified and correlated with their water storage capacity. The influence of phytoelement maximum water storage on wetness duration was investigated through simulation. Notably, we found that the maximum water storage capacity in leaf axils exceeded those in leaf lamina by 43 times. During the flowering and grain-filling stages, capitula exhibited greater water storage, primarily attributed to the contribution from the capitulum front. The area of leaves, stems, and capitula during the flowering stage had a greater impact on their maximum water storage capacity than their orientation. Simulation results revealed that certain phytoelements (e.g., leaf axils and capitulum disk) could remain wet for up to 20 h after most of the canopy, mainly leaves and stems, had dried. This study underscores the importance of examining variability in maximum water storage capacity and its impact on wetness duration within a sunflower canopy at the phytoelement level.

Unveiling reversible hydrogen storage mechanism for the 2D penta-SiCN material

The promise of using 2D materials for hydrogen storage has broad prospects, ascribe to their significant specific surface area and lightweight properties. In this work, the hydrogen storage capability and reversible storage mechanism of 2D penta-SiCN material are investigated based on the first-principles computational method. Thermal stability of penta-SiCN is calculated by the ab-initio molecular dynamics (AIMD) simulation and root-mean-square displacement (RMSD) algorithm. It has been found that penta-SiCN is thermodynamically stable even after adsorbing hydrogen molecules. Taking into account the benchmarks of average and continuous adsorption energies of the adsorption systems, a pristine 2 × 2 × 1 penta-SiCN substrate has the ability to adsorb up to 26H2 molecules, which results in a maximum hydrogen storage capacity of 10.80 wt%. According to the semi-empirical calculation method that based on the thermodynamic analysis, the penta-SiCN adsorption system has a high reversible hydrogen storage capacity of 9.57 wt% within the adsorption and desorption application working conditions. The results proposed in this study demonstrates that penta-SiCN exhibits considerable promise for hydrogen storage with its substantial hydrogen storage capacity, exceptional reversibility, and eco-friendly characteristics.

A deep learning-based surrogate model for trans-dimensional inversion of discrete fracture networks

Fractures and their geometrical patterns are usually required to analyze the mechanical and flow properties of porous media in the subsurface. Fracture characterization is therefore regarded of crucial importance for optimizing production management or achieving maximum storage capacity. In this research, we propose to invert the fracture networks under the Bayesian framework for the uncertainty quantification. In particular, the number of fractures in the modelling system is treated as unknown, leading to a trans-dimensional inverse problem, and the reversible jump Markov chain Monte Carlo algorithm is applied to sample the model space with possible model moves proposed in the sampling process. A deep learning network is further applied as a surrogate model in the sampling process for increasing the computational efficiency, instead of using the physical forward simulator. We apply the proposed methodology to estimate the spatial distribution of fracture networks based on the head measurements from the steady-state flow simulation. The prior distributions of fracture parameters such as position, orientation and length are described using the discrete fracture networks approach that is deeply rooted in stochastic modelling. Due to the high non-uniqueness, the correct spatial distribution of fracture patterns cannot be successfully recovered in this case study, even a good match between observed and simulated head data is reached. More analysis could be performed in the future with the production historical data or more informative priors.

Multizone Modeling for Hybrid Thermal Energy Storage

This study presents a one-dimensional mathematical model developed to simulate multi-zone thermal storage systems using phase change materials (PCMs). The model enables precise analysis of temperature distribution in the layered storage based on several PCM configurations and properties. It is distinguished by its adaptability to various tank geometries and the number of PCM capsules, enabling its application under diverse operating conditions. By simplifying the implementation of heat transfer processes that depend on the shape of the capsule and the thermal properties of the PCM, the computation time can be reduced to a level that makes simulations over longer periods feasible. Experimental validation confirmed the accuracy of the model, with deviations below 6%, underscoring its practical applicability. The study demonstrates that individual layering in the storage tank can be achieved by filling it with PCMs of different melting points without compromising the maximum storage capacity. It is shown that including a PCM layer can maintain the outlet temperature 20% longer while storing 14% more energy. The results point out the model’s potential to improve the performance of thermal storage systems through targeted PCM layer configurations. The model serves as the basis for the planning and optimization of these systems.

Possibility of defective monolayer graphene as potential anode material of metal-ion batteries

The necessitates exploration in the field of rechargeable metal ion batteries demands safe, cost-efficient, and face significant challenges in their development. Defect engineering may be helpful for the ion storage and diffusion in the battery anodes. In this paper, we use density functional theory to investigate the adsorption and diffusion behavior of Li, Mg, and Al atom on single vacancy (SV), Stone-Wales vacancy (SWV), double vacancy (DV) and quadruple vacancy (QV) defective monolayer graphene. It is evident that metal exhibits the strongest adsorption strengthen at the defect center. The DV and QV defective graphene shows the ideal diffusion energy barrier for three metals. Importantly, the QV structure exhibit maximum storage capacities of the 775 mAh/g for Li, 911 mAh/g for Mg, and 1543.4 mAh/g for Al respectively. Additionally, their open-circuit voltages are all in a very safe range. This study can support a strong basis for the experimental research for metal-ion battery anodes.

MoSe2 monolayer as a two-dimensional anode material for lithium-ion batteries: A first-principles study

Nowadays, finding applicable electrode materials with high energy density and high cycle stability is highly desired in the field of lithium-ion batteries. MoSe2 monolayer has been experimentally synthesized and shows satisfactory metal anchoring capability, making it a potential candidate for energy storage devices. In this work, first-principles calculations are employed to investigate the potential of MoSe2 monolayers with different phases (1T, 1T′ and 1H) as anode materials. The results show that 1T′-MoSe2 monolayer has excellent thermal, dynamical and mechanical stability. In addition, 1T′-MoSe2 monolayer exhibits metallic property under Li adsorption, ensuring good electrical conductivity for efficient electron transport. The Li atom has a low diffusion barrier of 0.299 eV on 1T′-MoSe2 monolayer, which results in a good charge-discharge rate. 1T′-MoSe2 monolayer has a maximum Li storage capacity of 422 mA h/g and an open-circuit voltage of 0.21 V. Our work reveals the application of 1T′-MoSe2 monolayer as an anode material for lithium-ion batteries and promotes the design of energy storage materials based on two-dimensional transition metal dichalcogenides.