Molecular simulation of copper based metal-organic framework (Cu-MOF) for hydrogen adsorption

Metal organic framework (MOF) are widely used in adsorption and separation due to their porous nature, high surface area, structural diversity and lower crystal density. Due to their exceptional thermal and chemical stability, Cu-based MOF are considered excellent hydrogen storage materials in the world of MOFs. Efforts to assess the effectiveness of hydrogen storage in MOFs with molecular simulation and theoretical modeling are crucial in identifying the most promising materials before extensive experiments are undertaken. In the current work, hydrogen adsorption in four copper MOFs namely, MOF-199, MOF 399, PCN-6′, and PCN-20 has been analyzed. These MOFs have a similar secondary building unit (SBU) structure, i.e., twisted boracite (tbo) topology. The Grand Canonical Monte Carlo (GCMC) simulation was carried at room temperature (298 K) as well as at cryogenic temperature (77 K) and pressures ranging from 0 to 1 bar and 0–50 bar. These temperatures and pressure were selected to comply with the conditions set by department of energy (DOE) and to perform a comparative study on hydrogen adsorption at two different temperatures. The adsorption isotherm, isosteric heat, and the adsorption sites were analyzed in all the MOFs. The findings revealed that isosteric heat influenced hydrogen uptake at low pressures, while at high pressures, porosity and surface area affected hydrogen storage capacity. PCN-6′ is considered viable material at 298 K and 77 K due to its high hydrogen uptake.     

Heterofullerene C48B12-impregnated MOF-5 and IRMOF-10 for hydrogen storage: A combined DFT and GCMC simulations study

The H₂ storage properties of isoreticular metal-organic framework materials (IRMOFs), MOF-5 and IRMOF-10, impregnated with different numbers and types of heterogeneous C₄₈B₁₂ molecules were investigated using density functional theory and grand canonical Monte Carlo (GCMC) calculations. The excess hydrogen adsorption isotherms of IRMOFs at 77 K within 20 bar indicate that suitable number and type of C₄₈B₁₂ molecules play a crucial role in improving the H₂ storage properties of IRMOFs. Among the studied pure and nC₄₈B₁₂ (n = 1, 2, 4, 8) in Ci symmetry impregnating into MOF-5, at 77 K under 6 bar, MOF-5-4C₄₈B₁₂ with a 3.5 wt% and 29.9 g/L hydrogen storage density, and at 77 K under 12 bar, the pure MOF-5 with a 4.9 wt% and 31.0 g/L hydrogen storage density has the best hydrogen storage properties. Whereas, among the studied pure and nC₄₈B₁₂ (n = 1, 2, 4, 8) in S6 symmetry impregnating into IRMOF-10, IRMOF-10-8C₄₈B₁₂ always shows the best hydrogen storage properties among the pure and C₄₈B₁₂-impregnated IRMOF-10 at 77 K within 20 bar. IRMOF-10-8C₄₈B₁₂ has a 6.0 wt% and 34.6 g/L hydrogen storage density at 77 K under 6 bar, and has a 7.1 wt% and 41.4 g/L hydrogen storage density at 77 K under 12 bar. The confinement effect of IRMOFs on C₄₈B₁₂ molecules, and steric hindrance effect of C₄₈B₁₂ molecules on IRMOFs mainly affects the H₂ uptake capacity by comparing the absolute H₂ molecules in individual IRMOFs units, C₄₈B₁₂ molecules, and IRMOFs-nC₄₈B₁₂ compounds. The absolute hydrogen adsorption profiles show that eight C₄₈B₁₂ molecules impregnating into MOF-5 can exert obvious steric effects for H₂ adsorption. The saturated gravimetric and volumetric H₂ densities of IRMOF-10-8C₄₈B₁₂ higher than those of MOF-5-8C₄₈B₁₂ due to with larger free volume.     

Investigation of cryo-adsorption hydrogen storage capacity of rapidly synthesized MOF-5 by mechanochemical method

Comparisons were made between the samples mechanochemically (MOF-5(M)) and solvothermally (MOF-5(S)) prepared for the development of efficient hydrogen storage medium. Synthesized samples were undergone structural characterization as well as adsorption equilibrium measurements of hydrogen at temperature-pressure range 77 K–87 K and 0.1–10 MPa. Grand Canonical Monte Carlo (GCMC) simulations were further conducted to study the behaviors of hydrogen molecules adsorbed on MOF-5. It shows that, besides the advantage of large scale synthesis and a lower cost, mechanochemical method respectively brings about 207% and 90.5% increments in the specific surface area and the maximum excess adsorption capacity of hydrogen at 77 K within pressure range 0–10 MPa. Results also reveal that the crystal within MOF-5(M) is regular and distributing uniformly with a mean size only one tenth of that of the MOF-5(S); at 77 K within pressure range 0–10 MPa, Toth equation can predict the adsorption equilibrium data of hydrogen on two MOF-5 samples with a mean relative error less than 1.5%. It suggests that MOF-5(M) is more promising for hydrogen storage by adsorption for practical applications.     

Effect of temperature on activated carbon nanotubes for hydrogen storage behaviors

In this work, activated multi-walled carbon nanotubes (Acti-MWNTs) with well-developed pore structures, a highly specific surface area, and higher hydrogen adsorption capacities due to CO₂ activation were prepared. The activation was performed at activation temperatures in the range of 500–1100 °C. The microstructure and crystallinity of the Acti-MWNTs were evaluated with a transmission electron microscope (TEM) and an FT-Raman spectrometer, respectively. The textural properties of the Acti-MWNTs were investigated by using a nitrogen gas sorption analyzer at 77 K. The hydrogen storage capacities of the Acti-MWNTs were investigated by BEL-HP at 298 K/100 bar. The hydrogen storage capacities of the Acti-MWNTs were enhanced to 0.78 wt.% by increasing activation temperatures to 900 °C, which resulted in the formation of a defective structure in the Acti-MWNTs. This result indicated that the CO₂ activation was one of the most effective methods to develop the textural properties, as well as to enhance the hydrogen storage capacities of MWNTs.     

Effect of platinum doping of activated carbon on hydrogen storage behaviors of metal-organic frameworks-5

In this work, we prepared platinum doped on activated carbons/metal-organic frameworks-5 hybrid composites (Pt-ACs-MOF-5) to obtain a high hydrogen storage capacity. The surface functional groups and surface charges were confirmed by Fourier transfer infrared spectroscopy (FT-IR) and zeta-potential measurement, respectively. The microstructures were characterized by X-ray diffraction (XRD). The sizes and morphological structures were also evaluated using a scanning electron microscopy (SEM). The pore structure and specific surface area were analyzed by N₂/77 K adsorption/desorption isotherms. The hydrogen storage capacity was studied by BEL-HP at 298 K and 100 bar. The results revealed that the hydrogen storage capacity of the Pt-ACs-MOF-5 was 2.3 wt.% at 298 K and 100 bar, which is remarkably enhanced by a factor of above five times and above three times compared with raw ACs and MOF-5, respectively. In conclusion, it was confirmed that Pt particles played a major role in improving the hydrogen storage capacity; MOF-5 would be a significantly encouraging material for a hydrogen storage medium as a receptor.     

Catenated metal-organic frameworks: Promising hydrogen purification materials and high hydrogen storage medium with further lithium doping

Based on the first-principles derived force fields and grand canonical Monte Carlo simulations, we find that the catenated metal-organic frameworks outperform the noncatenated structures, in terms of H₂ separation from other gases (CH₄, CO and CO₂) and H₂ adsorption by Li doping. A system utilizing IRMOF-11 (or IRMOF-13) for hydrogen separation and Li-doped IRMOF-9 for hydrogen storage is therefore proposed, with hydrogen uptake of 4.91 wt% and 36.6 g/L at 243 K and 100 bar for Li-doped IRMOF-9, which is close to the 2017 DOE target. It is promising to find appropriate microporous materials for hydrogen purification and storage at ambient conditions with structure catenated.     

Remarkable isosteric heat of hydrogen adsorption on Cu(I)-exchanged SSZ-39

Hydrogen storage capacity on Cu(I)-exchanged SSZ-39 (AEI), -SSZ-13 (CHA) and Ultra stable-Y (US–Y, FAU) at temperatures between 279 K and 304 K are investigated. The gravimetric hydrogen storage capacity values reaching 83 μmol H₂ g⁻¹ (at 279 K and 1 bar) are found to be comparable with the highest adsorption capacity values reported on metal-organic frameworks. The volumetric hydrogen storage capacity values; on the other hand, are found to be more than three times of those reported on metal-organic frameworks (0.57 g/L on Cu(I)-SSZ-39 at 1 bar and 296 K vs. ca. 0.18 g/L on Co₂(m-dobdc) at 1 bar and 298 K (Kapelewski MT, Runčevski T, Tarver JD, Jiang HZH, Hurst KE, Parilla PA et al. Record High Hydrogen Storage Capacity in the Metal-Organic Framework Ni₂(m-dobdc) at Near-Ambient Temperatures. Chem Mater 2018; 30:8179–89)). The isosteric heat of adsorption values are calculated to be between 80 kJ mol⁻¹ and 49 kJ mol⁻¹ on Cu(I)-SSZ-39 and between 22 kJ mol⁻¹ and 15 kJ mol⁻¹ on Cu(I)-US-Y indicating H₂ adsorption mainly at Cu(I) cations located at the eight-membered rings on Cu(I)-SSZ-39 and at six-membered rings on Cu(I)-US-Y. Hydrogen adsorption experiments performed at 77 K showed higher adsorption capacity values for Cu(I)-SSZ-39 at 1 bar, but Cu(I)-US-Y showed potential for hydrogen storage at higher pressure values.     

Hydrogen storage behaviors of platinum-supported multi-walled carbon nanotubes

In this work, the hydrogen storage behaviors of multi-walled carbon nanotubes (MWNTs) loaded by crystalline platinum (Pt) particles were studied. The microstructure of the Pt/MWNTs was characterized by X-ray diffraction and transmission electron microscopy. The pore structure and total pore volumes of the Pt/MWNTs were analyzed by N₂/77 K adsorption isotherms. The hydrogen storage capacity of the Pt/MWNTs was evaluated at 298 K and 100 bar. From the experimental results, it was found that Pt particles were homogeneously distributed on the MWNT surfaces. The amount of hydrogen storage capacity increased in proportion to the Pt content, with Pt-5/MWNTs exhibiting the largest hydrogen storage capacity. The superior amount of hydrogen storage was linked to an increase in the number of active sites and the optimum-controlled micropore volume for hydrogen adsorption due to the well-dispersed Pt particles. Therefore, it can be concluded that Pt particles play an important role in hydrogen storage characteristics due to the hydrogen spillover effect.     

Tuning the hydrogen storage properties of MOF-650: A combined DFT and GCMC simulations study

Combined density functional theory and grand canonical monte Carlo (GCMC) calculations were performed to study the electronic structures and hydrogen adsorption properties of the Zn-based metal-organic framework MOF-650. The benzene azulenedicarboxylate linkers of MOF-650 were substituted by B atoms, N atoms, and boronic acid B(OH)₂ linkers, and the Zn atoms were substituted by Mg and Ca atoms. The calculated electronic densities of states (DOSs) of MOF-650 showed that introduction of B atoms reduces the band gap but damages the structure of MOF-650. Introduction of single N bonds cannot provide active electrons to attract H₂ molecules. Thus, substitutions of B and N into MOF-650 are not suggested. B(OH)₂ substitute in MOF-650 decreased its band gap, slightly improved its hydrogen storage ability and made H₂ molecules more intensively distributed besides organic linkers. GCMC calculations were carried out by estimating the H₂ storage amount of the pure and modified MOFs at 77 and 298 K and from 1 bar to 20 bar. B(OH)₂ linker and Mg/Ca co-doped MOF-650 showed increased H₂ adsorption by approximately 20 wt%. The adsorption of H₂ around different bonds showed the order N–C < C = C < B–C < C–O < B–O.     

Hydrogen storage in hybrid nanostructured carbon/palladium materials: Influence of particle size and surface chemistry

Hydrogen adsorption on porous materials is one of the possible methods proposed for hydrogen storage for transport applications. One way for increasing adsorption at room temperature is the inclusion of metal nanoparticles to increase hydrogen–surface interactions. In this study, ordered mesoporous carbon materials were synthesized by replication of nanostructured mesoporous SBA-15 silica. The combination of different carbon precursors allowed to tailor the textural, structural and chemical properties of the materials. These carbons were used for the synthesis of hybrid nanostructured carbon/palladium materials with different sizes of metal nanoparticles. The hydrogen sorption isotherms were measured at 77 K and 298 K between 0.1 and 8 MPa. Hydrogen storage capacities strongly correlate with the textural properties of the carbon at 77 K. At room temperature, Pd nanoparticles enhance hydrogen storage capacity by reversible formation of hydride PdH_x and through the spillover mechanism. The hydrogen uptake depends on the combined influences of metal particle size and of carbon chemical properties. Carbons obtained from sucrose precursors lead to the hybrid materials with the highest storage capacities since they exhibits a large microporous volume and a high density of oxygenated surface groups.     

Adsorption and compression contributions to hydrogen storage in activated anthracites

We prepared activated carbons (ACs) that are among the best adsorbents for hydrogen storage. These ACs were prepared from anthracites and have surface areas (S_BET) as high as 2772 m² g⁻¹. Anthracites activated with KOH presented the highest adsorption capacities with a maximum of 5.3 wt.% at 77 K and 4 MPa. Non-linearity between hydrogen uptake at 77 K and pore texture was confirmed, as soon as their S_BET exceeded the theoretical limiting value of (geometrical) surface area, i.e., S_BET > 2630 m² g⁻¹. We separated adsorption and compression contributions to total hydrogen storage. The amount of hydrogen stored is significantly increased by adsorption only at moderate pressure: 3 MPa and 0.15 MPa at 298 and 77 K, respectively. Hydrogen adsorption on ACs at high pressure, above 30 MPa at 298 K and 8 MPa at 77 K, has not interest because more gas can be stored by simply compression in the same tank volume.     

Improved room-temperature hydrogen storage performance of lithium-doped MIL-100(Fe)/graphene oxide (GO) composite

Li⁺ doping is regarded as an effective strategy to enhance the room-temperature hydrogen storage of metal-organic frameworks (MOFs). In this work, Li⁺ is doped into both MIL-100(Fe) and MIL-100(Fe)/graphene oxide (GO) composite, and it is demonstrated that the hydrogen uptake of Li⁺ doped MIL-100(Fe)/GO (2.02 wt%) is improved by 135% compared with Li⁺ doped MIL-100(Fe) (0.86 wt%) at 298 K and 50 bar, which is ascribed to its higher isosteric heat of adsorption (7.33 kJ/mol) resulting from its more accessible adsorption sites provided by doped Li⁺ ions and ultramicropores. Grand canonical Monte Carlo (GCMC) simulation reveals that Li⁺ ions distributing in the interface between MIL-100(Fe) and GO within MIL-100(Fe)/GO composite is favorable for hydrogen adsorption owing to the increased number of adsorption sites, thus contributing to the enhanced hydrogen storage capacity. These findings demonstrate that MIL-100(Fe)/GO is a more promising Li⁺ doping substrate than MIL-100(Fe).     

Multiscale study of the structure and hydrogen storage capacity of an aluminum metal-organic framework

First-principles calculations based on density functional theory and Grand Canonical Monte Carlo (GCMC) simulations are carried out to study the structure of a new Aluminum Metal-Organic Framework, MOF-519, and the possibility of storing molecular hydrogen therein. The optimized structure of the inorganic secondary building unit (SBU) of MOF-519 formed by eight octahedrally coordinated aluminum atoms is presented. The different storage sites of H₂ inside the SBU and the BTB ligand are explored. Our results reveal that the SBU exhibits two different favorable physisorption sites with adsorption energies of ?12.2 kJ/mol and ?1.2 kJ/mol per hydrogen molecule. We have also shown that each phenyl group of BTB has three stable H₂ adsorption sites with adsorption energies between ?6.7 kJ/mol and ?11.37 kJ/mol. Using GCMC simulations; we calculated the molecular hydrogen (H₂) gravimetric and volumetric uptake for the SBU and MOF-519. At 77 K and 100 bar pressure, the hydrogen uptake capacity of SBU is considerably enhanced, reaching 16 wt.%. MOF-519 has a high gravimetric uptake, 10 wt.% at 77 K and 4.9 wt.% at 233 K. It has also a high volumetric capacity of 65 g/L at 77 K and 20.3 g/L at 233 K, indicating the potential of this MOF for hydrogen storage applications.     

Cryo-adsorptive hydrogen storage on activated carbon. I: Thermodynamic analysis of adsorption vessels and comparison with liquid and compressed gas hydrogen storage

This paper presents a thermodynamic analysis of cryo-adsorption vessels for hydrogen storage. The analysis is carried out with an unsteady lumped model and gives a global assessment of the behavior of the storage system during operation (discharge), dormancy and filling. The adsorbent used is superactivated carbon AX-21™. Cryogenic hydrogen storage, either by compression or adsorption, takes advantage of the effect of temperature on the storage density. In order to store 4.1 kg H₂ in 100 L, a pressure of 750 bar at 298 K is necessary, but only 150 bar at 77 K. The pressure is further reduced to 60 bar if the container is filled with pellets of activated carbon [7]. However, adsorption vessels are submitted to intrinsic thermal effects which considerably influence their dynamic behavior and due to which thermal management is required for smooth operation. In this analysis, among energy balances for filling and discharge processes, the influence of the intrinsic thermal effects during vessel operation is presented. Hydrogen losses during normal operation as well as during long periods of inactivity are also considered. The results are compared to those obtained in low-pressure and high-pressure insulated LH₂ and CH₂ tanks.     

Performances comparison of adsorption hydrogen storage tanks at a wide temperature and pressure zone

Large-scale application of hydrogen requires safe, reliable and efficient storage technologies. Among the existing hydrogen storage technologies, cryo-compressed hydrogen (CcH₂) storage has the advantages of high hydrogen storage density, low energy consumption and no ortho-para hydrogen conversion. But it still needs higher hydrogen storage pressure when reaching higher hydrogen storage density. In order to reduce hydrogen storage pressure and improve storage density, solid adsorption technology is introduced in CcH₂. Activated carbon and metal-organic framework materials (MOFs) are employed as adsorbents in this paper. The gravimetric/volumetric hydrogen storage capacities of different adsorption tanks are studied and compared with the hydrogen storage conditions of 1–55 MPa at 77–298 K. The results show that the hydrogen storage density of CcH₂ combined with adsorption is higher than that of pure adsorption hydrogen storage, and the storage pressure is lower than that of pure CcH₂ under the same hydrogen storage capacity. And the combination of two hydrogen storage technologies can achieve a high hydrogen storage capacity equivalent to that of liquid hydrogen at a lower pressure.     

Graphene pillared with hybrid fullerene and nanotube as a novel 3D framework for hydrogen storage: A DFT and GCMC study

A new-type 3D pillared graphene framework with hybrid fullerene and nanotube pillars (PGF-hFN) has been created depended on density functional theory (DFT) and first-principles molecular dynamics simulations (MD). It is proved to have excellent thermal structural stability. The average adsorption energy of Li is 2.77 eV much higher than the metal cohesive energy excluding lithium aggregation problem. From DFT calculations, for Li-decorated B-doped PGF-hFN, the hydrogen gravimetric density (HGD) is as high as 12.92 wt% and the according volumetric uptake is 96.4 g/L with an average adsorption energy of 0.195 eV per H₂. Further grand canonical Monte Carlo (GCMC) simulations predict 7.2 wt% in excess HGD and 53.8 g/L in excess volumetric hydrogen density at near ambient temperature (233 K) and 100 bars with the ideal adsorption enthalpy which have exceeded the 2020 the U.S. Department of Energy (DOE) ultimate target for mobile applications. Our multiscale theoretical simulations indicate this new pillared structure should be a promising carrier accessible for sorption of hydrogen molecules.     

Degradation of biomass components to prepare porous carbon for exceptional hydrogen storage capacity

Porous carbon has been constructed in various strategies for hydrogen storage. In this work, a simple-effective strategy was proposed to transform sustainable biomass into porous carbon by degrade partial lignin and hemicellulose with Na₂SO₃ and NaOH aqueous mixture. This method collapses the biomass structure to provide more active sites, and also avoid the generation and accumulation of non-porous carbon nanosheets. As a result, the as-prepared sample possesses high specific surface area (2849 m² g^?1) and large pore volume (1.08 cm³ g^?1) concentrating almost completely on micropore. Benefit to these characteristics, the as-prepared sample exhibits appealing hydrogen storage capacity of 3.01 wt% at 77 K, 1 bar and 0.85 wt% at 298 K, 50 bar. The isosteric heat of hydrogen adsorption is as high as 8.0 kJ mol^?1, which is superior to the most biochars. This strategy is of great significance to the conversion of biomass and the preparation of high-performance hydrogen storage materials.     

Improved design of metal-organic frameworks for efficient hydrogen storage at ambient temperature: A multiscale theoretical investigation

A multiscale theoretical technique is used to examine the combination of different approaches for hydrogen storage enhancement in metal-organic frameworks at room temperature and high pressure by implementation lithium atoms in linkers. Accurate MP2 calculations are performed to obtain the hydrogen binding sites and parameters for the following grand canonical Monte Carlo (GCMC) simulations. GCMC calculations are employed to obtain the hydrogen uptake at different thermodynamic conditions. The results obtained demonstrate that the combination of different approaches can improve the hydrogen uptake significantly. The hydrogen content reaches 6.6 wt% at 300 K and 100 bar satisfying DOE storage targets (5.5 wt%).     

Topological defects embedded large-sized single-walled carbon nanotubes for hydrogen storage: A molecular dynamics study

In this paper, we investigate the performance of large-sized single-walled carbon nanotubes (SWCNTs) incorporated with mono vacancy (MV), double vacancy (DV), and Stone-Wales (SW) topological defects as a medium for hydrogen adsorption using molecular dynamics (MD) simulations. A novel potential energy distribution (PED) method is employed with MD simulations to determine the adsorbed hydrogen molecules and associated binding energy. In addition, we extended our work to bundles of defected SWCNT (D-SWCNT) that provided the most prominent adsorption capacity subjected to temperature and pressure variations. In particular, four representative (8,8), (13,13), (19,19), and (33,0) SWCNTs are simulated under various thermodynamic conditions, and collected adsorption isotherms data reveals higher gravimetric density for large-sized SWCNT. At 77 K and 100 bar, the maximum hydrogen uptake in pristine SWCNTs is 6.88–7.73 wt%, depending on the size of the nanotubes. In contrast, the binding energy decreases as the nanotube size increases. At 77 K, (8,8) and (19,19) SWCNTs have average binding energies of 0.043 and 0.021 eV, respectively. Meanwhile, (19,19) SWCNT incorporated with 1% DV defects having 5–8 rings (DV1) and MV defects yields the maximum storage capacity of 9.07 wt% and 8.62 wt%, respectively, at 77 K. Furthermore, the increment of about 43.29% in wt.% is obtained for DV1 defected nanotube relative to pristine SWCNT at 300 K and 100 bar. Moreover, our results indicate the maximum hydrogen uptake of 8.65, 7.15, 2.57, and 1.33 wt% in the square array of DV1 defect embedded SWCNTs at 77, 100, 200, and 300 K, respectively, compared to 9.07, 6.65, 2.24, and 1.11 wt% in the isolated D-SWCNT at identical conditions. As a result, the D-SWCNT bundles are better suited for hydrogen storage at high temperatures than the isolated D-SWCNT. Our present study paves the way to progress toward the efficient usage of D-SWCNTs with few chemical alterations for scaled-up applications.     

Copper-doped activated carbon from amorphous cellulose for hydrogen,methane and carbon dioxide storage

The transition away from fossil fuel and ultimately to a carbon-neutral energy sector requires new storage materials for hydrogen and methane as well as new solutions for carbon capture and storage. Among the investigated adsorbents, activated carbons are considered especially promising because they have a high specific surface area, are lightweight, thermally and chemically stable, and easy to produce. Moreover, their porosity can be tuned and they can be produced from inexpensive and environmentally friendly raw materials. This study reports on the development and characterization of activated carbons synthesized starting from amorphous cellulose with and without the inclusion of copper nanoparticles. The aim was to investigate how the presence of different concentrations of metal nanoparticles affects porosity and gas storage properties. Therefore, the research work focused on synthesis and characterization of physical and chemical properties of pristine and metal-doped activated carbons materials and on further investigation to analyze their hydrogen, methane and carbon dioxide adsorption capacity. For an optimized Cu content the microporosity is improved, resulting in a specific surface area increase of 25%, which leads to a H₂ uptake (at 77 K) higher than the theoretical value predicted by the Chahine Rule. For CH₄, the storage capacity is improved by the addition of Cu but less importantly because the size of the molecule hampers easy access of the smaller pores. For CO₂ a 26% increase in adsorption capacity compared to pure activated carbon was achieved, which translated with an absolute value of over 48 wt% at 298 K and 15 bar of pressure.