Storage Materials Research Articles

FeNiCu-based composite catalyst for hydrogen storage in MgH2

FeNiCu-based composite catalysis proves to be an effective strategy for enhancing the hydrogen storage performance of MgH2. Two catalysts, (Cu0.2Ni0.8) O/NiFe2O4 and FeNi3/Fe4Cu3, are successfully synthesized and doped into MgH2 to improve its hydrogen storage capability. Experimental results demonstrate that MgH2 + 5 wt% (Cu0.2Ni0.8)O/NiFe2O4 (MgH2 + 5 A) and MgH2 + 5 wt% FeNi3/Fe4Cu3 (MgH2 + 5B) composites desorption at 171 ℃ and 178 ℃, respectively, which is 100 ℃ lower than that of ball-milled MgH2. Under conditions of 150 ℃ and 3 MPa, MgH2 + 5 A can absorb 6.02 wt% H2 in just one minute. MgH2 + 5B, at 225/325 ℃, exhibits hydrogen absorption/desorption exceeding 7 wt% H2 for 1 h. The synergistic effect of in situ formed Mg2Ni and Fe positively impacts the hydrogen storage behavior of MgH2. The introduced interface offers numerous low-energy barrier H-diffusion channels, resulting in accelerated release and hydrogen absorption. Additionally, Cu4O3 dispersed on the surface of the matrix particles maintains its valence during the process of hydrogen absorption/desorption. This property can facilitate the conversion of Mg2Ni/Mg2NiH4 into a “hydrogen pump”. This study provides an experimental basis and new insights for designing highly efficient catalysts for Mg-based hydrogen storage materials.

Ultrafine Pd nanoparticles confined in naphthalene-based covalent triazine frameworks for efficient and stable hydrogen production from formic acid

Formic acid (FA) is considered as a kind of promising hydrogen storage materials due to its economic feasibility, safety, stability and high hydrogen density. Nevertheless, it is a challenge to design a high-performance catalyst with high activity, selectivity and stability for the dehydrogenation of FA to generate hydrogen (H2). Herein, a range of covalent triazine frameworks (CTFs including 1,8-CTF, 1,5-CTF and 2,3-CTF) with abundant nitrogen atoms are developed to support palladium nanoparticles for efficiently catalyzing FA dehydrogenation. Ultrasmall palladium nanoparticles with a size of 1.2 ± 0.3 nm showed near 100 % H2 selectivity and high catalytic activity in FA dehydrogenation supported by 1,8-CTF. The activation energy of FA dehydrogenation catalyzed by Pd/1,8-CTF reaches 26.17 kJ·mol−1. In addition, Pd/1,8-CTF exhibits high stability and easy recyclability, and the catalytic activity is maintained even after 6 cycles. This work gives a feasible strategy to develop high-efficiency and selective nanocatalysts for H2 production from FA dehydrogenation.

Dramatic Enhancement Enabled by Introducing TiN into Bread-like Porous Si-Carbon Anodes for High-Performance and Safe Lithium Storage.

Doping modifications and surface coatings are effective methods to slow volume dilatation and boost the conductivity in silicon (Si) anodes for lithium-ion batteries (LIBs). Herein, using low-cost ferrosilicon from industrial production as the energy storage material, a bread-like nitrogen-doped carbon shell-coated porous Si embedded with the titanium nitride (TiN) nanoparticle composite (PSi/TiN@NC) was synthesized by simple ball milling, etching, and self-assembly growth processes. Remarkably, the porous Si structure formed by etching the FeSi2 phase in ferrosilicon alloys can provide buffer space for significant volume expansion during lithiation. Highly conductive and stable TiN particles can act as stress absorption sites for Si and improve the electronic conductivity of the material. Furthermore, the nitrogen-doped porous carbon shell further helps to sustain the structural stability of the electrode material and boost the migration rate of Li-ions. Benefiting from its unique synergistic effect of components, the PSi/TiN@NC anode exhibits a reversible discharge capacity up to 1324.2 mAh g-1 with a capacity retention rate of 91.5% after 100 cycles at 0.5 A g-1 (vs fourth discharge). Simultaneously, the electrode also delivers good rate performance and a stable discharge capacity of 923.6 mAh g-1 over 300 cycles. This research can offer a potential economic strategy for the development of high-performance and inexpensive Si-based anodes for LIBs.

Guiding nitrogen doped vanadium pentoxide nanoclusters on cobalt sulfide nano-flakiness as stable seamless interface anode toward highly energy density and durable asymmetric supercapacitors

Interaction of the interface-heterostructures is crucial to rapid ionic conductivity and highly energy density of electrode materials toward supercapacitors. Herein, a novel anode heterostructure is synthesized using cobalt sulfide (CoS) nanoflowers as a substrate for composite nitrogen doped vanadium pentoxide (denoted as N-V2O5@CoS) by combination of hydrothermal and calcination method. As expected, the N-V2O5@CoS electrode possesses superhigh specific surface area that significantly enhances the specific capacitance, and its unique porous interconnected structure not only reduces the volume effect during the cycles, but also greatly enhances the conductivity of electron transfer. The as-prepared N-V2O5@CoS electrode has a specific capacitance of up to 2413.6F/g at a current density of 1 A/g, and can still maintain 87.51 % of the initial capacitance after 5,000 cycles at a high current density of 10 A/g. More importantly, the partial density of states (PDOS) ares obtained through theoretical calculations reveal that the interaction of heterogeneous interfaces is contributed by the p-orbitals of C, O and S and d-orbitals of V and Co. In addition, asymmetric supercapacitor (ASC) with N-V2O5@CoS as the positive electrode and activated carbon (AC) as the negative electrode has a high voltage of 1.7 V, which achieves an outstanding energy density of 71.6 W h kg−1 at a power density of 849.8 W kg−1, showing excellent cycle stability (retain 90.6 % of the initial capacitance after 10,000 charge/discharge cycles). This paper offers novel paradigm for the doping of metal oxides and the development of heterostructures, which provides support for their use as advanced energy storage materials.

Regulating the 3d-orbital occupancy on Ni sites enables high-rate and durable Ni(OH)2 cathode for alkaline Zn batteries

The capacity and cycling stability of β-Ni(OH)2-based cathodes in aqueous alkaline Ni-Zn batteries are still unsatisfactory due to their undesirable OH− adsorption/desorption dynamics during the electrochemical redox process. To settle this issue, we introduce a new atomic-level strategy to finely modulate the OH− adsorption/desorption of β-Ni(OH)2 through tailoring the 3d-orbital occupancy of Ni center by Co/Cu co-doping (denoted as Co-Cu-Ni(OH)2). Both experimental outcomes and density functional theory calculations validate that the co-doping of Co and Cu endows the Ni species in Co-Cu-Ni(OH)2 with appropriate proportion of the unoccupied 3d-orbital, leading to optimized adsorption/desorption strength of OH−. As anticipated, the Co-Cu-Ni(OH)2 electrode demonstrates superior performance, achieving an areal capacity of 0.83 mAh cm−2 and a gravimetric capacity of 164.3 mAh g−1 at ∼50 mA cm−2 (10 A g−1). Furthermore, it sustains an impressive capacity of 170.8 mAh g−1 (2.3 mAh cm−2) at a high mass loading of 13.5 mg cm−2, alongside a long-term cycling performance over 1000 cycles. The assembled Co-Cu-Ni(OH)2//Zn cell is able to provide a peak energy density of 0.98 mWh cm−2 and excellent durability. This work highlights the potential of an orbital engineering strategy in the development of next-generation high-capacity and durable energy storage materials.

TFE Terpolymers: Once Promising - Are There Still Perspectives in the 21st Century? Part II: Processing, Properties, Applications.

Tetrafluoroethylene (TFE) terpolymers have emerged as advantageous substitutes for polytetrafluoroethylene (PTFE). Therefore, they are being considered as alternatives to PTFE in many application areas. The advantages of TFE terpolymers include their facile processability at elevated temperatures, their solubility in some polar organic solvents, their inertness against aqueous acids, aqueous bases and a large number of mostly nonpolar organic solvents, their low dielectric constant, their low refractive index as well as useful electro- and thermochemical properties. This review on TFE terpolymers focuses on their processing including shaping and surface modification as well as on selected properties including wettability, dielectric properties, mechanical response behavior, chemical stability, and degradability. Applications including their use as elastomeric sealing material, liner and cladding layer as well as their use as material for membranes, microfluidic devices, photonics, photovoltaics, energy storage, energy harvesting, sensors, and nanothermitic composites will be discussed. The review concludes with a discussion of the future potential of TFE terpolymers and scientific challenges to be addressed by future research on TFE terpolymers.

Solvent self-doping synthesis of nitrogen/oxygen co-doped porous carbon from cellulose as high performance material for multipurpose energy storage

Developing novel heteroatoms co-doped biomass porous carbon with low-cost, tunable physical/chemical properties, and environmental friendliness is an important candidate to face energy shortage and environmental pollution currently. Herein, a novel solvothermal avenue was designed using triethanolamine as self-doping solvent to treat rice straw powders with KOH. The rice straw with triethanolamine derived carbon (RSTCs-1) possessed hierarchical porous structure, N/O diatomic doping, and large specific surface area. The electrochemical energy storage performance of RSTCs-1 was evaluated in the systems of supercapacitors, aqueous zinc ion hybrid supercapacitors (AZHSs), and lithium-ion batteries (LIBs) respectively. As the results, the RSTCs-1 based symmetric supercapacitor exhibited the maximum energy density of ca. 98.4 Wh·kg−1 with the excellent cycling stability. Moreover, both RSTCs-1 AZHSs and RSTCs-1 LIBs achieved the relative high discharge specific capacities of ca. 407.1 and 1906.7 mAh·g−1 at current density of 0.1 A·g−1. These results highlighted the huge potential of the obtained with notable electrochemical performance acting as multifunctional electrode material for the different energy storage devices.

Synthesized and characterization of Ce2(MoO4)2(Mo2O7)/MoO3 nanocomposites with Schiff-base ligand assistance as possible electrode materials for electrochemical energy storage

Transition metal oxides, which can deliver a cooperative impact through electrochemical processes, are now being investigated extensively as potential electrode materials for next-generation storage devices. Ce2(MoO4)2(Mo2O7)/MoO3 composites were created using hydrothermal technique aided by Schiff-base ligands in the low temperature and short time. Synthesis of composites in the presence of different ligands led to design different morphologies such as particles, plates, flower-shaped and spheres. The produced sample functions as an active component of the electrochemical energy storing arrangement, which is included of a KOH electrolyte and a three-electrode cell. Morphology affects both the durability of the compounds in the designed working electrode and the kinetics of the electrochemical process. Although, capacitance of Ce2(MoO4)2(Mo2O7)/MoO3 composites was considered at different morphologies for determining optimal performance. Results show ideal sample prepared in the presence of H2acacmda with microsphere morphology and surface area of 12.83 m2g−1 which demonstrates maximum capacity of 246 mAhg−1.

Direct aqueous mineral carbonation of secondary materials for carbon dioxide storage

Mineral carbonation of secondary materials offers an innovative way of storing carbon dioxide in materials that instead would mostly go to waste. This study investigates the carbonation efficiency (CE) of 11 different secondaries from refractory production, waste incineration, and the paper industry compared to untreated and thermally activated serpentinite. To determine the chemical and mineralogical composition of the materials, various analytical methods, like X-ray fluorescence, X-ray diffraction, scanning electron microscopy, Brunauer-Emmet-Teller and thermogravimetric analysis have been employed, both before and after the direct aqueous carbonation process. Each material was examined over reaction times of 6 & 10 hours at 180 °C and a starting pressure of 20 bar in a 0.6 L stainless steel batch reactor. The received results were then compared to the theoretical CO2 uptake, defined as the maximum carbon dioxide storage potential achievable if all Ca, Fe and Mg ions were converted to carbonates. The findings indicate carbonation efficiencies of 14–65 % for secondary materials, compared to 0.7–14 % observed in the serpentinite samples. The highest uptakes were achieved by the refractory materials, primarily due to their high metal oxide content. However, a negative impact was observed from graphite-based carbon binders in the refractories, with increased leaching of these binders leading to a decrease in carbonation efficiency. Materials with higher SiO2 content showed reduced performance, suggesting a passivation layer buildup during carbonation.

Efficient hydrogen storage using Pt-incorporated nitrogen/oxygen-containing activated carbon with an ultra-large pore volume

Developing efficient hydrogen storage technologies is essential for meeting the rapidly increasing energy demand and promoting the hydrogen economy. In this study, hierarchical porous activated carbon (HPAC) with nitrogen and oxygen surface atoms, and an ultra-large total pore volume (3.00 cc/g) was prepared via a single-step synthesis using melamine, terephthalaldehyde, and KOH. Subsequently, a series of Ptx@HPAC materials was prepared by introducing Pt nanoparticles at varied concentrations (x = 5, 10, and 15 wt%). As the Pt concentration increased, the H2 storage performance at room temperature showed steady improvement, with Pt10@HPAC achieving a 31 % higher H2 uptake compared to pristine HPAC and demonstrating an impressive spillover efficiency of 4.7. This can be explained by the even dispersion of Pt by nitrogen and oxygen surface atoms. Moreover, due to considerably large total pore volume, Pt10@HPAC showed a large total H2 uptake (1.34 wt%) at 298 K and 40 bar, which is superior to that of other metal-doped adsorbents with similar excess H2 uptakes. The incorporation of Pt into nitrogen/oxygen-containing activated carbon with an ultra-large pore volume is an effective strategy for developing efficient materials for H2 storage at room temperature.

Three-component NiO/Fe3O4/rGO nanostructure as an electrode material towards supercapacitor and alcohol electrooxidation

A nanocomposite made of nickel oxide and iron oxide (NiO/Fe3O4) and its hybrid with reduced graphene oxide (rGO) as a conductive substrate with a highly functional surface (NiO/Fe3O4/rGO) was synthesized using a simple hydrothermal approach. This study addresses the challenge of developing efficient materials for energy storage and alcohol fuel cells. After confirming the synthesis through structural analysis, the potential of these nanocomposites as supercapacitor electrodes and catalysts for methanol and ethanol oxidation in alcohol fuel cells were evaluated. The synergy of combining the two metal oxides and adding rGO to the composite structure led to excellent electrocatalytic activity in alcohol oxidation. For the modified NiO/Fe3O4/rGO electrode in the methanol oxidation reaction (MOR), a current density of 450 mA/cm2 at 0.67 V and excellent catalyst stability of 98.7% over 20 hours in chronoamperometric analysis were observed. In the ethanol oxidation reaction (EOR), an oxidative current of 235 mA/cm2 at a peak potential of 0.76 V was seen, with catalyst stability of 96.4% after 20 hours. As a supercapacitor electrode, the NiO/Fe3O4 composite demonstrated a specific capacitance of 946 F/g, while NiO/Fe3O4/rGO showed 1155 F/g. The stability of these electrodes after 10000 GCD cycles was 83.6% and 90.6%, respectively. These findings suggest that the proposed structures are cost-effective and reliable alternatives for energy storage and production, suitable for alcohol fuel cells and supercapacitors.

Pengaruh Rantai Pasok Halal Terhadap Kinerja Produksi Makanan UMKM

The supply chain is a series of overall processes starting from the management, movement, storage and handling of raw materials, inventory of semi-finished goods, which ends with satisfied customers. Researchers use the R-A theory (Resource-Advantage Theory) to explain internal factors and the role of company performance. Researchers use quantitative research with survey methods with data collection techniques, namely questionnaires. The level of potential for the development of MSMEs in Jember Regency is large and continues to increase based on data from the Central Statistics Agency (BPS) Jember Regency also has the largest number of MSMEs in East Java with a total of 647,416. In addition, the market coverage it has is already extensive to various cities and provinces. This is supported by data obtained from media such as Jember radar, detik.com, Tv One, and Kompas Tv. Seeing from these data, its distribution and marketing in Mayang District are areas with the highest production compared to other areas. The population in this study were all Mayang Peanut Cake MSMEs as many as 31 Mayang Peanut Cake MSME business actors in Jember Regency. The results of this study used multiple linear regression analysis by conducting a t-test (partial) and f-test (simultaneous). The results of the analysis indicate that partially the three variables in this study, namely the halal supply chain, HR quality, marketing have a positive and significant influence on production performance. Simultaneously, the three independent variables in this study have a positive and significant influence on the performance of MSME food production.

Elucidating the Impact of Mn-Fe Substitution on The Crystal Structure of LiMn(x)Fe(1-x)PO4 Solid Solutions: A Theoretical Study

Abstract This study generated crystallography information files (CIF) to synthesize LiMn(x)Fe(1-x)PO4 solid solutions, with the Mn to Fe substitution ratio (x) ranging from 0 to 1 in 0.1 increments, guided by Vegard’s law, utilizing crystallography software. The investigation focused on how this substitution influences key structural parameters and properties within the Mn-Fe Olivine system. Specifically, it examined variations in lattice parameters, unit cell volume, cell density, and Theoretical capacity attributable to the substitution factor. Furthermore, X-ray diffraction (XRD) patterns, predicted using mathematical models through the same software, provided insights into structural changes. Notably, the XRD analysis revealed a progressive shift in peak positions and an increase in peak intensities corresponding to the substitution level. These observations were linked to the altered lattice parameters resulting from the introduction of ions with varying ionic radii, and an enhanced electron density stemming from the increased presence of Fe. This comprehensive analysis underscores the significant impact of Mn-Fe replacement on the microstructural characteristics and electron density of the olivine system, offering valuable insights into material design and optimization in the context of energy storage materials.

Continuous near-equilibrium operation and model validation of a pilot-scale thermochemical energy storage reactor using CaO/Ca(OH)2

Thermochemical energy storage using the material system CaO/Ca(OH)2 is regarded as one of the most promising technologies for application temperatures between 400 °Cand600 °C. However, there is still a lack of information concerning the transfer of laboratory results to industrially-relevant conditions. This study addresses this research gap and provides data for a continuously operated pilot-scale fluidized-bed storage reactor (257 mm diameter, up to 31L fluidized bed volume maximal 700 °C and 6barg). The reactor is operated near the thermodynamic equilibrium at varying space times of the storage material (250–400 µm). The bed height is maintained at 390 mm during continuous operation. The results indicate good fluidization quality at steady-state operation for up to 9 h. Based on the results, a CSTR-type reactor model is proposed and validated, giving good results in predicting the fluidized bed’s steady-state conversion and temperature. The model is based on material and fluidization properties, such as the fluidized beds porosity, that are measured in dependence of temperature and superficial gas velocity. The simulation results indicate that the heat transfer characteristics are crucial for adequate storage power.

Development, characterization and themo-physical analysis of energy storage material doped with TiO2 and CuO nano-additives

The paper presents the results of an experimental investigation on chemical stability, surface morphology, and thermo-physical properties of phase change material integrated with nano additives. The research aims to evaluate impact of varying nano-particle concentration on thermal performance of phase change material. The phase change material magnesium dichloride hexahydrate and potassium chloride mixed in different mass ratio along with different wt% concentration of nano-additives titanium dioxide and copper oxide to prepare novel phase change material. Characterization methods such as Fourier Transform Infrared Spectroscopy, Scanning electron microscope, Energy-dispersive X-ray analysis, and Differential scanning calorimeter analysis were employed. The Fourier transform infrared spectra indicated physical interactions between phase change material and nano-additives, while Energy-dispersive X-ray analysis confirmed elemental composition, and Scanning electron microscope demonstrated uniform distribution. The improved thermal properties of samples were reflected in their phase change enthalpy (284.57 J/g to 324.63 J/g), minimal energy loss (0.91 %–2.96 %), and low supercooling (0.3 %–5.26 %). Notably, doping with 1.5 wt% of titanium dioxide and copper oxide enhanced thermal conductivity by up to 117.07 % and specific heat capacity by up to 48.09 %. The introduction of nanoparticles significantly improves heat transfer characteristics, resulting in enhanced energy retention, reduced energy loss during phase transitions, decreased supercooling, and increased physical stability. These results suggest that optimized phase change material with nano-additives is highly effective for applications requiring stable and efficient thermal management.

Enhancing Heat Storage Capacity: Nanoparticle and Shape Optimization for PCM Systems

ABSTRACTPhase change material (PCM)‐based heat storage systems utilize the absorption or release of latent heat during a phase change of the storage material to store thermal energy. Nevertheless, the effectiveness of these systems is restricted by the shape and structure of their confinement, as well as the heat conductivity of the storage material. This work investigates a novel method to enhance the effectiveness of PCM systems by concurrently utilizing two techniques: the inclusion of nanoparticles and the alteration of the system's geometry. Introducing nanoparticles enhances the thermal conductivity of the storage medium while altering the shape, which improves heat transfer efficiency by adjusting the surface area available for heat exchange. RT‐35 was tested for use in latent heat thermal energy storage systems for space heating and cooling. With a melting point of 35°C, RT‐35 was chosen to moderate building temperatures by storing and releasing thermal energy for space heating and cooling. The results indicate that using nanoparticles and adjusting shape can greatly enhance the effectiveness of PCM systems. By incorporating Al2O3 nanoparticles, the melting time of the PCM was reduced by 20% compared to the pure PCM, and it is more efficient than the best case of shape modification. These findings indicate that including nanoparticles and modifying the shape are effective methods to improve the performance of heat storage devices. This technology's potential surpasses this study's limits and can be utilized in diverse applications, including solar thermal energy storage, district heating and cooling, and industrial process heat.

State of the art on solid–gas sorption based long-term thermochemical energy storage

Solid-gas sorption thermochemical heat storage technology is an innovative and promising solution for storing heat over long periods. The review focuses on the construction of composite sorption thermochemical heat storage materials and binary mixed salt materials with porous matrix as the supporting materials, which can further improve the hydration rate and cycle stability of single hydrated salt. Furthermore, the heat storage capabilities of the metal halide/ammonia working pair make it suitable for extreme environments, surpassing the limitations of water-based working pairs in terms of low-temperature adaptability. It is worth noting that common solid–gas reactors and measures to enhance heat and mass transfer are also reviewed. Meanwhile, the efficient open and closed heat storage systems and their optimization schemes are introduced, and the feasibility of the practical operation of the heat storage systems is evaluated comprehensively from the technical and economic perspectives, and the future research challenges are prospected.

Enhanced electrochemical performance of flexible carbon substrates via carbonized layer of oxidant-induced polydopamine for high-performance supercapacitors

Flexible substrates are essential for advancing energy storage materials in portable and wearable devices. Carbon cloth is a promising option due to its flexibility and lightweight properties, but its high electrical resistance and hydrophobic surface present challenges for solution-based electrolytes. To overcome these issues, a surface modification technique was developed that coats carbon cloth with dopamine and subsequently carbonizes it. This process enhances hydrophilicity while preserving the sp2 carbon structure, significantly improving electrical conductivity. The chemical bath deposition of Ni(OH)2 onto the carbonized polydopamine-coated carbon cloth produced a uniform layer that increased specific capacitance dramatically. At a current density of 1 A/g, the specific capacitance reached 1100F/g, compared to 919F/g for Ni(OH)2 on unmodified carbon cloth. Furthermore, the electrodes maintained high specific capacitance at higher current densities, showcasing superior rate capability. Overall, carbonized polydopamine layers effectively reduce electrical resistivity and hydrophobicity, enhancing the performance of carbon-based materials for energy storage applications.

Physically activated resorcinol-formaldehyde derived carbon aerogels for enhanced hydrogen storage

Carbon aerogels have great potential as hydrogen storage materials owing to their exceptional specific surface area, low weight, and high porosity. These characteristics improve the ability to increase hydrogen adsorption capacity, making them promising candidates for hydrogen storage materials. Nevertheless, the implementation encounters obstacles such as limited storage capacity under ambient temperature and pressure. The present study reports the improved hydrogen storage capacity of carbon aerogels synthesized by Pekala's sol-gel method and optimized by physical activation. This study aims to optimize specific surface area and micropore volumes by physical activation to enhance hydrogen adsorption via the physisorption mechanism. The as-synthesized carbon aerogel has a specific surface area of 579.53 m2/g with a pore volume of 0.34 cm3/g whereas this surface area and pore volume have been tuned using its physical activation. The physically activated carbon aerogel shows a significantly higher specific surface area of 799.68 m2/g with a pore volume of 0.47 cm3/g as compared to the pristine carbon aerogel. This optimization in the specific surface area has enhanced the hydrogen storage capacity of carbon aerogel. The activated carbon aerogel exhibits a promising hydrogen storage capacity of 5.28 wt% at liquid nitrogen temperature under a hydrogen pressure of 22 atm whereas 3.39 wt% of hydrogen storage capacity has been seen in the unactivated carbon aerogel under the same conditions. In addition, activated carbon aerogel showed good hydrogen adsorption and desorption kinetics up to 30 cycles at room temperature (27 °C) under 22 atm hydrogen pressure. The reason behind enhanced hydrogen adsorption capacity in activated carbon aerogel has been put forward using various characterization techniques like XRD, TEM, SEM, and BET and discussed in the mechanism section.

Prediction of comprehensive properties and their hydrogen performance of Mg2XH6(X=Mn, Fe, Co, Ni) perovskite hydrides based on first principles

Hydrogen storage materials are very critical for hydrogen energy utilization. Cubic Mg2XH6(X = Mn, Fe, Co, Ni) hydrogen storage materials are investigated by first principles calculation. The structural stability are confirmed by complex consideration of phonon spectrum, formation energies and elastic constants. They are brittle and hard materials with high temperature applicable potential. Mg2MnH6 and Mg2CoH6 are magnetic compounds while Mg2FeH6 and Mg2NiH6 are non-magnetic materials. Mg2MnH6 and Mg2FeH6 are semiconductors with bandgap of 1.867 eV and 3.318 eV, respectively, indicating they are applicable in optoelectronic field, while Mg2CoH6 and Mg2NiH6 are metallic in energy band structure. They are all ionic compounds which are confirmed by Cauchy pressure, electronic density difference and electronic localization function. Their hydrogen storage capacity are all over 5.2 wt%, which are favorable in practical use. And the moderate desorption temperature of 328.9 K of Mg2MnH6 suggests it is a promising candidate for hydrogen storage.