In this paper, the formation and characterization of Pt2, Pt3 as well as Pt4 atomic clusters in cup-stacked carbon nanotubes (CSCNTs) are evaluated by DFT to examine the adsorption capacity under the clusters. The results show that the Pt clusters move toward the bottom edge or form rings in the optimized stable structure. Pt far from the carbon substrate possesses more active electrons and adsorption advantages. The three clusters can adsorb up to 17, 18, and 16 hydrogen molecules. Loading metal clusters at the bottom edge maintains a relatively good adsorption property despite the low binding energy through comparative studies. The adsorption capacity does not increase with the number of Pt for metal aggregation reducing the hydrogen adsorption area thus impacting the hydrogen storage ability and the aggregation phenomenon limiting the action of Pt metal. During adsorption, chemisorption occurs only in the Pt2 cluster, while multiple hydrogen molecules achieve physiochemical adsorption in the Pt3 and Pt4 clusters. Compared with the atomic loading of the dispersion system in equal quantities, the dispersion system features higher molecular stability and can significantly reduce the energy of the carbon substrates, providing more sites for hydrogen adsorption in space.

An hydrogen adsorption study on graphene-based surfaces consisting of nitrogen-doped graphene and core–shell type catalysts of initially Pd13 , Pt13 , PdPt12 and PtPd12 core–shells, is presented in this work. Density functional theory results indicate correlation between charge transfer and structural properties, hydrogen adsorption energies, magnetic behavior and electronic properties. Reduction of hydrogen, together with higher values of charge transfer was observed for high hydrogen dissociation, compared to the case of non-hydrogen dissociation. In some cases, these values may be almost an order of magnitude larger than that of non-hydrogen dissociation. Hydrogen dissociation is also related to oxidation of the surface and correlates with a non-core shell-type structure, high adsorption energies and low magnetic moments, in general. Besides, core shell-type structure dramatically changes the magnetic and electronic properties of charge transfer. The results obtained in this work may provide important information for storing hydrogen.

The adsorption of molecular hydrogen on the monolayer graphene sheet under varied temperature and pressure was studied using molecular dynamics simulations (MDS). A novel method for obtaining potential energy distributions (PEDs) of systems was developed to estimate the gravimetric density or weight percentage of hydrogen. The Tersoff and Lennard–Jones (LJ) potentials were used to describe interatomic interactions of carbon–carbon atoms in the graphene sheet and the interactions between graphene and hydrogen molecules, respectively. The results estimated by the use of novel method in conjunction with MDS developed herein were found to be in excellent agreement with the existing experimental results. The effect of pressure and temperature was studied on the adsorption energy and gravimetric density for hydrogen storage. In particular, we focused on hydrogen adsorption on graphene layer considering the respective low temperature and pressure in the range of 77–300 K and 1–10 MPa for gas storage purpose which indicate the combination of optimal extreme conditions. Adsorption isotherms were plotted at 77 K, 100 K, 200 K, and 300 K temperatures and up to 10 MPa pressure. The simulation results indicate that the reduction in temperature and increase in pressure favor the gravimetric density and adsorption energies. At 77 K and 10 MPa, the maximum gravimetric density of 6.71% was observed. Adsorption isotherms were also analyzed using Langmuir, Freundlich, Sips, Toth, and Fritz–Schlunder equations. Error analysis was performed for the determination of isotherm parameters using the sum of the squares of errors (SSE), the hybrid fractional error function (HYBRID), the average relative error (ARE), the Marquardt’s percent standard deviation (MPSD), and the sum of the absolute errors (SAE).

Carbonaceous materials are considered as potential adsorbents for organic dyes due to their unique structures which provide high aspect ratios, hydrophobic property, large efficient surface area, and easy surface modification. In this work, graphene nanoribbons (GNRs) were prepared by atomic hydrogen-induced treatment of single-walled carbon nanotube (SWCNTs), which inspire the idea of cutting and unzipping the SWCNTs carpets with the modified in molecules prevent because of the unfolding of the side-walls. The unfolded spaces and uniform vertical arrangement not only enhance the active surface area, but also promote the electrostatic and π–π interactions between dyes and GNRs. The improved adsorption capacity of GNRs beyond original SWCNTs can be determined by the adsorption kinetics and isotherm, which are evaluated through adsorption batch experiments of the typical cationic methylene blue (MB) and anionic orange II (OII) dye, respectively. It is shown that the adsorption kinetics follow a pseudo second-order model while the adsorption isotherm could be determined by Langmuir model. The results reveal that the maximum adsorption capacities of GNRs for MB and OII are 280 and 265 mg/g, respectively. The GNRs present the highly efficient, cost effective, and environmental friendly properties for the commercial applications of wastewater treatment.

Isosteric heat of hydrogen adsorption is one of the most important parameters required to describe solid-state hydrogen storage systems. Typically, it is calculated from adsorption isotherms measured at 77K (liquid N2) and 87K (liquid Ar). This simple calculation, however, results in a high degree of uncertainty due to the small temperature range. Therefore, the original Sievert type setup is upgraded using a heating and cooling device to regulate the wide sample temperature. This upgraded setup allows a wide temperature range for isotherms (77K ~ 117K) providing a minimized uncertainty (error) of measurement for adsorption enthalpy calculation and yielding reliable results. To this end, we measure the isosteric heats of hydrogen adsorption of two prototypical samples: activated carbon and metal-organic frameworks (e.g. MIL-53), and compared the small temperature range (77~87K) to the wide one (77K ~ 117K).

Three kinds of porous polymer were synthesized using a solvothermal of tri-4,4’- diphenylmethane diisocyanate (MDI-trimer) and different diamino monomers. The effects of the synthesis conditions and the monomer selection on the synthesis of porous polymer properties were studied. The results show that the synthesis of NH2-containing monomer molecules smaller the microporous polymers was easy to implement; the specific surface areas of the polymers are related to the monomer ratio and the reaction time. The results show that the synthesized porous polymer had good hydrogen storage performance; the hydrogen storage ability improved with the addition of heterocyclic nitrogen.

The scope of this work investigates the relationship between the amount of oxygen-functional groups and hydrogen adsorption capacity with different concentrations of phosphoric acid. The amount of oxygen-functional groups of activated carbons (ACs) is characterized by X-ray photoelectron spectroscopy. The effects of chemical treatments on the pore structures of ACs are investigated by N2/77 K adsorption isotherms. The hydrogen adsorption capacity is measured by H2 isothermal adsorption at 298 K and 100 bar. In the results, the specific surface area and pore volume slightly decreased with the chemical treatments due to the pore collapsing behaviors, but the hydrogen storage capacity was increased by the oxygen-functional group characteristics of AC surfaces, resulting from enhanced electron acceptor-donor interaction at interfaces.

In this study, porous electrospun carbon fibers were prepared by electrospinning with PAN and MgCl2, as a MgO precursor. MgO was selected as a substrate because of its chemical and thermal stability, no reaction with carbon, and ease of removal after carbonization by dissolving out in acidic solutions. MgCl2 was mixed with polyacrylonitrile (PAN) solution as a precursor of MgO with various weight ratios of MgCl2/PAN. The average diameter of porous electrospun carbon fibers increased from 1.3 to 3 μm, as the MgCl2 to PAN weight ratio increased. During the stabilization step, MgCl2 was hydrolyzed to MgOHCl by heat treatment. At elevated temperature of 823 K for carbonization step, MgOHCl was decomposed to MgO. Specific surface area and pore structure of prepared electrospun carbon fibers were decided by weight ratio of MgCl2/PAN. The amount of hydrogen storage increased with increase of specific surface area and micropore volume of prepared electrospun carbon fibers.

Adsorption isotherms of hydrogen by step-by-step method are widely used. However, the relations between the equations of state and the accumulated errors produced by step-by-step method and the mechanical errors of pressure or temperature controller were not analyzed. Considering the influence of various errors on the equations of state, we could find out the factors and compare the performance of the equations of state.

Carbonization products C1, C2, C3, C4 and C5 were prepared by the carbonization of date pit in limited air, at 500, 600, 700, 800 and 1000℃, respectively. C1-V-600, C3-V-600, C1-V-1000 and C3-V-1000 were prepared by thermal treatment of C1 and C3 under vacuum at 600 and 1000℃. The textural properties were determined from nitrogen adsorption at 77 K and from carbon dioxide adsorption at 298 K. The surface pH, the FTIR spectra and the acid and base neutralization capacities of some carbons were investigated. The amounts of surface oxygen were determined by out-gassing the carbon-oxygen groups on the surface as CO2 and CO. The adsorption of water vapor at 308 K on C1, C2, C3 and C4 was measured and the decomposition of H2O2 at 308 K was also investigated on C1, C2, C3, C4 and C5. The surface area and the total pore volume decreased with the rise of the carbonization temperature from 500 to 1000℃. The adsorption of water vapor is independent on the textural properties, while it is related to the amount of acidic carbon-oxygen groups on the surface. The catalytic activity of H2O2 decomposition does not depend on the textural properties, but directly related to the amount of basic carbon-oxygen complexes out-gassed as CO, at high temperatures.

This study was carried out to examine the characteristics of hydrogen sulfide adsorption using an iron hydroxide-based adsorbent. The prepared adsorbent was discussed with regard to its adsorption capacity and analyzed via surface analysis methods to illustrate the physical characteristics of hydrogen sulfide adsorption. As the drying temperature increased, the adsorption capacity of the adsorbent decreased from 29.15wt% to 22.73wt%. The adsorption capacity was decreased as the space velocity increased and showed an adsorption capacity of about 3.65 at 3,157.6 h−1. The effect of sulfur dioxide was to decrease the adsorption capacity from 29.15wt% to 27.94wt%. The adsorbent exhibited the amorphous type in its physical appearance based on XRD and EDS analysis.

The purpose of the present study is to examine characteristics of hydrogen sulfide adsorption using iron-activated carbon composite adsorbents prepared by ferric nitrate and ferric chloride. Prepared adsorbents were discussed on H2S adsorption capacity. Also, adsorbents were analyzed by surface analysis methods for illustrating the physical characteristics of H2S adsorption. The breakthrough tests of H2S were conducted at 3,333 ppm of inlet concentration, demonstrating that the adsorption capacity for iron-activated carbon composite adsorbents was in order of FC_AC (Ferric chloride_Activated carbon), FN_AC (Ferric nitrate_Activated carbon), FC (Ferric chloride) and FN (Ferric nitrate). Adsorption capacity of FC was 0.06 g/g, whereas FC_AC showed the highest capacity of 0.171 g/g. All adsorbents exhibited the amorphous type in physical appearance based on XRD analysis and high Fe content based on EDS analysis. The surface areas of composites were increased by adding activated carbon, exhibiting better adsorption capacity.