Adsorption Of Hydrogen Molecules Research Articles

Alkali Metal‐Doped Fullerenes as Hydrogen Storage—A Quantum Chemical Investigation

AbstractThe quest for alternative energy sources has been spurred by the drawbacks and environmental risks of fossil fuels, with hydrogen emerging as a viable contender. But finding materials that can effectively store hydrogen with the best adsorption energy is a major obstacle to building a hydrogen‐based economy. As a result, a significant amount of research has been conducted worldwide to examine fullerene's (C60) potential for hydrogen adsorption. The results of extensive DFT calculations are presented here, pertaining to the adsorption of hydrogen molecules onto fullerenes doped with alkali metals, namely Rubidium (Rb), Ceasium (Cs), and Fransium (Fr). The study analyzes a number of parameters, such as global properties, electronic, optical, and surface annihilation energy. These analyses are performed using the Gaussian 09 simulation package with the 6–31G/B3LYP level of theory DFT methodology. The findings show that an exothermic process is involved in the adsorption of hydrogen onto fullerene doped alkali elements, as evidenced by the negative adsorption energy. The attractive interactions between the polarized dipole of hydrogen molecules and the surface dipole of doped fullerenes can be the cause of this exothermicity. These results imply that fullerenes decorated with alkali metals are promising as likely hydrogen storage media.

Applicability of Non-PGM Bi-Functional Electrocatalyst in a Scaled-up Anion Exchange Membrane Water Electrolysis

While non-precious metal catalyst materials are crucial for AEMWE systems, catalyst substances possessing both adequate hydrogen molecule adsorption ability and suitable electrical conductivity and hydrophilicity are still in the developmental stage.Ni-Mo alloy metals are known as those that have appropriate hydrogen molecule adsorption binding energy, making them excellent electrochemical catalysts for the cathode. However, they suffer from a high content of oxide, which hampers electrical conductivity, and the formation of a high oxidation state of Ni molecules, making hydrogen molecule detachment challenging.On the other hand, Ni-Fe alloys are recognized for their excellent -OOH group adsorption ability and high electrical conductivity, and that has a low oxidation state Ni phase for high hydrogen desorption ability.Therefore, in this study, we aimed to synthesize NiMoFe-based alloy catalysts to enhance the hydrogen evolution reaction (HER) activity of Ni-Mo group catalysts while simultaneously increasing the oxygen evolution reaction (OER) activity. Using a hydrothermal synthesis method for NiMoFe catalysts we employed a high-temperature thermal reduction process to minimize the oxide layer that has poor conductivity.Evaluation of the catalyst activity through half-cell experiments demonstrated low overpotentials in both Overall water electrolysis reactions. Furthermore, an MEA-type experiment was conducted to evaluate the applicability of single-cell.Furthermore, Stability tests confirmed a stable voltage.Finally, when compared to the combination of precious metal catalysts, this exhibited superior performance. Therefore, this study suggests that non-noble catalysts could serve as a crucial stepping stone, surpassing PGM metal catalysts in alkaline media.

Hydrogen adsorption, desorption, sensor and storage properties of Cu doped / decorated boron nitride nanocone materials: A density functional theory and molecular dynamic study

The hydrogen storage and sensor properties of Cu-modified boron nitride nanocone (BNNC) structure were comprehensively investigated using the density functional theory method (DFT). By replacing nitrogen atoms with copper atoms on the BNNC structure, the hydrogen molecule's adsorption enthalpy and Gibbs free energy values were calculated as −48.6 and −16.9 kJ/mol, respectively. 4 Cu-doped BNNC structure achieved a notable hydrogen storage capacity of 5.38 wt%. The molecular dynamics calculations demonstrate that the structure modified with four Cu atoms maintains its dynamic stability. Furthermore, this study reveals that the desorption temperatures tend to rise with an increase in the number of adsorbed hydrogen molecules, and the average desorption temperature under 1 atm pressure is determined to be 332 K. The changes of work function values after hydrogen adsorption point out that the Cu-modified BNNC has Φ-sensor feature. Overall, Cu-modified BNNC structures show promising potential as hydrogen storage materials in ambient conditions.

Hydrogen molecule adsorption on triazine carbon nitride nanosheet decorated with Rh, Ir, Pd, and Pt elements for hydrogen storage applications

As materials for hydrogen storage is one of the most popular form of energy storage materials, therefore hydrogen storage materials has been widely explored. As the active of platinum-group elements, their decoration on the surface of triazine-based graphitic carbon nitride nanosheet as affective hydrogen storage could be explored. Adsorption of hydrogen molecules on the Rh-, Ir-, Pd-, and Pt-decorated onto triazine-based graphitic carbon nitride nanosheets was therefore studied using the periodic DFT method. Based on the most stable configurations of metal-decorated triazine-based graphitic carbon nitride nanosheets, their adsorption abilities on hydrogen molecules are in orders: H2/Ir–g–C3N4 > > H2/Rh–g–C3N4 > H2/Pt–g–C3N4 > H2/Pd–g–C3N4 derivatives for single hydrogen molecule adsorption, and 2H2/Ir–g–C3N4 > > 2H2/Rh–g–C3N4 > > 2H2/Pt–g–C3N4 ~ 2H2/Pt–g–C3N4 derivatives for the second step of the hydrogen molecule adsorption. The Ir–decorated derivative was found as the best hydrogen storage property and its stepwise adsorption energies of three hydrogen molecules of −3.10 eV, −1.23 eV and − 0.03 eV were obtained. All the metal-decorated derivatives were suggested as hydrogen storage materials.

Hydrogen storage in M(BDC)(TED)0.5 metal-organic framework: physical insights and capacities.

Finding renewable energy sources to replace fossil energy has been an essential demand in recent years. Hydrogen gas has been becoming a research hotspot for its clean and free-carbon energy. However, hydrogen storage technology is challenging for mobile and automotive applications. Metal-organic frameworks (MOFs) have emerged as one of the most advanced materials for hydrogen storage due to their exceptionally high surface area, ultra-large and tuneable pore size. Recently, computer simulations allowed the designing of new MOF structures with significant hydrogen storage capacity. However, no studies are available to elucidate the hydrogen storage in M(BDC)(TED)0.5, where M = metal, BDC = 1,4-benzene dicarboxylate, and TED = triethylenediamine. In this report, we used van der Waals-dispersion corrected density functional theory and grand canonical Monte Carlo methods to explore the electronic structure properties, adsorption energies, and gravimetric and volumetric hydrogen loadings in M(BDC)(TED)0.5 (M = Mg, V, Co, Ni, and Cu). Our results showed that the most favourable adsorption site of H2 in M(BDC)(TED)0.5 is the metal cluster-TED intersection region, in which Ni offers the strongest binding strength with the adsorption energy of -16.9 kJ mol-1. Besides, the H2@M(BDC)(TED)0.5 interaction is physisorption, which mainly stems from the contribution of the d orbitals of the metal atoms for M = Ni, V, Cu, and Co and the p orbitals of the O, C, N atoms for M = Mg interacting with the σ* state of the adsorbed hydrogen molecule. Noticeably, the alkaline-earth metal Mg strongly enhanced the specific surface area and pore size of the M(BDC)(TED)0.5 MOF, leading to an enormous increase in hydrogen storage with the highest absolute (excess) gravimetric and volumetric uptakes of 1.05 (0.36) wt% and 7.47 (2.59) g L-1 at 298 K and 7.42 (5.80) wt% and 52.77 (41.26) g L-1 at 77 K, respectively. The results are comparable to the other MOFs found in the literature.

Adsorption and dissociation of hydrogen molecules over S-vacancies in a Nb-doped MoS2 monolayer

Motivated by the recent interest in the hydrogen energy, we have carried out a complete study of the catalytic activity of a defective molybdenum disulfide monolayer (MoS2) by means of density functional theory (DFT) calculations. The MoS2 monolayer is characterized by a nonreactive basal plane. In principle, its catalytic activity is concentrated at the edges, but an alternative way to increase such activity is obtained by creating active sites where the molecules can dissociate. These defects can be easily produced experimentally by different techniques. In our study, we have performed an atomic, energetic and electronic analysis of a hydrogen molecule adsorbed on a MoS2 monolayer. In a first step, we have found that the H2 molecule remains physisorbed over both doped-free and Nb-doped MoS2 monolayers, showing that the Nb atom does not increase the poor reactivity of the clean MoS2 layer. Interestingly, our energetic results suggest that the vacancies will prefer to be formed close to the Nb atoms in the doped monolayer, but the small energy difference would allow the formation in non-doped like sites. Theoretically, we found out the conditions for the molecular dissociation on a S vacancy. In both cases, with and without Nb, the molecule should rotate from the original perpendicular position to an almost parallel orientation jumping an energetic barrier. After that, the atoms are separated binding to the Mo atoms around the missing S atom. Our ab initio molecular dynamics simulations show that for low pressure conditions (using one single molecule in the system) the H2 prefers to desorb from the vacancy, while for larger pressures (when additional H2 molecules are added to the system) the molecule is finally dissociated on the vacancy. Our long simulations confirm the great stability of the structure with the two H atoms binding to the Mo atoms close to the vacancy. Finally, the inclusion of a third (or a fourth) H atom in the vacancy leads to the formation and desorption of a H2 molecule, leaving one (or two) atoms in the vacancy.

Tailoring the electronic structure of Ni2P/Al2O3 by Pt introduction to boost the ultradeep hydrodesulfurization performance

The catalytic performances of conventional Ni(Co)Mo(W)/Al2O3 catalysts for hydrodesulfurization (HDS) of fuel are far from meeting the near zero emission standards. Therefore, the development of more efficient ultradeep HDS catalyst is highly desirable. Herein, a novel Pt-Ni2P/Al2O3 catalyst with 0.5 wt% Pt loading was prepared, and its catalytic performance for HDS of 4,6-dimethyldibenzothiophene (4,6-DMDBT) was investigated. The introduction of Pt considerably promoted the reducibility and hydrogen atoms produced by the dissociated adsorbed hydrogen molecules on the Pt surface overflowing to the Ni2P because of the lower electronegativity of Pt than that of Ni, thereby increasing the number of stronger Lewis and Brønsted acid sites, and thereafter greatly boosting the direct desulfurization and isomerization pathways. As a result, Pt-Ni2P/Al2O3 catalyst achieved the ultradeep HDS of 4,6-DMDBT, with 100% conversion at 340 °C, remarkably higher than that of Ni2P/Al2O3 (49.8%) and NiMo/Al2O3 (62.0%) counterparts.

Hydrogen molecule adsorption on the MoSe2 and selected-elements (Ru, Os, Rh, Ir, N and P)-doped MoSe2 monolayers as hydrogen storage materials

Adsorption of hydrogen molecules onto the pristine MoSe2 monolayer and N-, P-, Ru-, Rh-, Os- and Ir-doped MoSe2 monolayer surfaces was investigated using periodic DFT method. Adsorption abilities of the pristine and MoSe2 doping derivatives on hydrogen molecule adsorptions are in order: Os–MoSe2 (ΔEads = −2.19 eV) > Ru–MoSe2 (ΔEads = −1.54 eV) > Ir–MoSe2 (ΔEads = −1.08 eV) > Rh–MoSe2 (ΔEads = −0.63 eV) > N–MoSe2 (ΔEads = −0.22 eV) > P–MoSe2 (ΔEads = −0.15 eV) > pristine MoSe2 (ΔEads = −0.06 eV). The adsorption energy of hydrogen onto the Os–MoSe2 surface, which is the most active derivative, stronger than the second most active, the Ru–MoSe2 by 0.65 eV (42%) was found. Nevertheless, all the MoSe2 doping derivatives utilized as hydrogen storage for energy storage purposes were suggested.

Evaluation of hydrogen storage capacity of two-dimensional Sc2N MXene: A DFT study

In this work, the efficiency of hydrogen storage on Sc2N MXenes monolayer is systematically investigated using first-principles calculations. After determining the structural stability of designed monolayer, adsorption sites for the storage of hydrogen atoms (H) and molecules (H2) are identified. The calculated binding energies have indicated that the hydrogen atoms have favorable adsorption at the center or H site of the Sc atoms and hydrogen molecules are found to be the most stable when adsorbed on the top/T site of Sc atoms. The binding energy assessment identified the chemisorption for hydrogen atoms and Kubas-type interactions for H2. To further ascertain the suitability of the Sc2N monolayer for hydrogen storage various analyses including binding energy, partial density of states (PDOS), electron localization function (ELF), Mullikan charge analysis and Hirshfeld charge analysis are conducted. In order to determine the thermal stability of the Sc2N monolayer, desorption temperature with respect to pressure and molecular dynamics study has also been conducted and found the monolayer thermally stable. Desorption isotherms condition with increasing pressure confirms the gravimetric storage uptake. The obtained results have revealed that the hydrogen storage capacity considered monolayer has reached up to 10.8 wt%, which is reasonably high. Hence, the obtained results of hydrogen atom and molecules adsorption have clearly established that Sc2N monolayer is as an exemplary, stable, reliable and efficient medium for hydrogen storage applications.

Dissociative Adsorption of Hydrogen Molecules at Al2O3 Inclusions in Steels and Its Implications for Gaseous Hydrogen Embrittlement of Pipelines

Hydrogen embrittlement (HE) of steel pipelines in high-pressure gaseous environments is a potential threat to the pipeline integrity. The occurrence of gaseous HE is subjected to associative adsorption of hydrogen molecules (H2) at specific “active sites”, such as grain boundaries and dislocations on the steel surface, to generate hydrogen atoms (H). Non-metallic inclusions are another type of metallurgical defect potentially serving as “active sites” to cause the dissociative adsorption of H2. Al2O3 is a common inclusion contained in pipeline steels. In this work, the dissociative adsorption of hydrogen at the α-Al2O3(0001)/α-Fe(111) interface on the Fe011¯ plane was studied by density functional theory calculations. The impact of gas components of O2 and CH4 on the dissociative adsorption of hydrogen was determined. The occurrence of dissociative adsorption of hydrogen at the Al2O3 inclusion/Fe interface is favored under conditions relevant to pipeline operation. Thermodynamic feasibility was observed for Fe and O atoms, but not for Al atoms. H atoms can form more stable adsorption configurations on the Fe side of the interface, while it is less likely for H atoms to adsorb on the Al2O3 side. There is a greater tendency for the occurrence of dissociative adsorption of O2 and CH4 than of H2, due to the more favorable energetics of the former. In particular, the dissociative adsorption of O2 is preferential over that of CH4. The Al-terminated interface exhibits a higher H binding energy compared to the O-terminated interface, indicating a preference for hydrogen accumulation at the Al-terminated interface.

First principles study of hydrogen storage on B-doped SiC monolayers through light transition metal atoms

In this first-principles study, based on Density Functional Theory, we assess the capacity of metal-decorated, boron-doped, graphene-like monolayers of silicon carbide (SiC) to adsorb hydrogen molecules. To enhance the binding of metal adatoms on SiC monolayers, these were substitutionally doped with boron atoms. Alkaline, alkaline-earth, and transition metal adatoms were considered and their hydrogen storage capabilities were compared. The results show that alkaline-earth metal adatoms are not suitable for hydrogen storage. On the other hand, sodium- and potassium-decorated B-doped SiC monolayers adsorb the largest number of H2 molecules per adatom, but their adsorption energies are insufficient for an adequate hydrogen storage. Titanium and scandium adatoms are the most suitable for hydrogen storage since they exhibit good adsorption energies and up to four and five H2 molecules per adatom, respectively. Moreover, the estimated potential barriers for diffusion of these two adatoms on the B-doped SiC monolayers indicate that the probability of clustering is very low. Moreover, within the ideal-gas approximation, it is estimated that hydrogen can be stored in the Ti- and Sc-decorated monolayers at room temperature and atmospheric pressure. Furthermore, if SiC monolayers were doped with boron atoms in concentrations similar to those reported for graphene, it is estimated that the gravimetric capacities could reach 5.1 wt% and 6.3 wt% for Ti-decorated and Sc-decorated monolayers, respectively, which are close to the target hydrogen-storage capacities envisioned for the near future.

Adsorption and evolution of hydrogen molecules on hexagonal boron nitride monolayer: a combined DFT and kinetic monte-carlo simulations study

Density functional theory (DFT) and kinetic Monte-Carlo (kMC) simulation code has been combinedly used to study the adsorption and evolution dynamics of hydrogen molecules over a hexagonal boron nitride (h-BN) monolayer. Maximum adsorption energy from van der Waals curve is predicted to be around 60 to 70 meV using two different DFT functionals. Repulsive lateral interaction between two hydrogen molecules plays a key role in determining the maximum number of adsorptions inside one unit cell of h-BN. Bader charge analysis, electron localization function (ELF), total and partial density of states (DOS) plots have been included to understand the weak interaction going on between the adsorbent and substrate. The input energy parameters from the DFT calculation has been used to perform the kMC simulation for describing the adsorption, desorption and the diffusion pattern of hydrogen molecules with a given time of exposure to an empty h-BN substrate along with the overall surface coverage.

Study on Adsorption of Diesel Molecules on MoS<sub>2</sub> and NiMoS Catalysts

For deep insight into complex reaction system of diesel hydrotreating, the monolayer adsorption and competitive adsorption of typical reactant molecules (phenanthrene, naphthalene, acridine, quinoline, dibenzothiophene, 4,6-dimethyldibenzothiophene and H2) on MoS2 and NiMoS catalyst models with different structures were investigated. The basal plane is discovered to be the best physical adsorption position for all molecules in MoS2 series catalysts. Following saturation of the basal plane, reactant molecules will be adsorbed at Mo edge first, and Mo edge is more prone to bimolecular or multimolecular adsorption than S-edge, implying that Mo edge active sites play an important role in diesel hydrotreating. Naphthalene has a higher adsorption capacity in the partial pressure system that simulates the actual reaction atmosphere, and it is the most likely reactant molecule to predominately occupy active sites, but 4,6-dimethyl dibenzothiophene still exhibits good competition adsorption performance due to its high adsorption capacity and heat release. Interestingly, after phenanthrene adsorption, the secondary adsorption of hydrogen decreases in all of the catalyst models studied, indicating that phenanthrene is one of the most important molecules influencing hydrogen adsorption. Furthermore, the secondary adsorption of hydrogen after phenanthrene adsorption decreased the most on Tri-S50 catalyst. It shed light on that the activity and stability of Tri-S50 catalyst was most likely to decrease during diesel hydrotreating because of the notable inhibition on adsorption of hydrogen molecules brought by phenanthrene adsorption. It presents a theoretical basis for the design and development of highly efficient diesel hydrotreating catalysts.

Variation of topological surface states of nodal line semimetal MgB2 resulting from adsorption of hydrogen, hydroxide, and water molecules.

Topological semimetals have garnered significant interest due to their intrinsic topological physics and potential applications in devices. A crucial feature shared by all topological materials is the bulk-boundary correspondence, indicating the presence of unique topologically protected conducting states at the edges when non-trivial band topology exists in the bulk. Previous studies on surface states of topological materials predominantly focused on pristine surfaces, leaving the exploration of surface states in topological semimetals with adsorbates relatively uncharted. This work, based on ab initio calculations, examines variations in the topological surface states of MgB2, a well-known conventional superconductor and topological nodal line semimetal. We employ a thick slab model with Mg/B atoms as surface terminations to simulate its topological surface states. Subsequently, we investigate the adsorption of hydrogen (H), hydroxide (OH), and water (H2O) on the surface slabs to observe changes in the surface states. The pristine slab model gives the drumhead-like surface states inside the surface projected nodal lines, while the topological surface states change differently after adsorbing H, OH, and H2O, which can be understood systematically by combining the surface adsorption Gibbs free energy ΔG, surface terminations, and surface charge density distributions. Especially, our findings suggest that the Bader charge transfer value of surface atoms providing topological states is a key indicator for evaluating the variation in topological surface states after adsorption. This study provides a systematic understanding of the topological surface states of MgB2 with different adsorbates, paving the way for future theoretical and experimental investigations in related fields and shedding light on the potential device applications of topological materials.

Hydrogen storage efficiency of Fe doped carbon nanotubes: molecular simulation study.

Given that adsorption is widely regarded as a favorable technique for hydrogen storage, it is appropriate to pursue the development of suitable adsorbent materials for industrial storage. This study aimed to assess the potential of Fe-doped carbon nanotubes (FeCNT) as a remarkable material for hydrogen storage. The structures of pure and Fe-doped CNTs were optimized based on quantum mechanical calculations using density functional theory (DFT) with the Perdew-Burke-Ernzerhof (PBE) method. To gain a comprehensive understanding of the adsorption behavior, Monte Carlo simulation was employed to investigate the adsorption of hydrogen molecules on FeCNT. The study specifically examined the impact of temperature, pressure, and hydrogen mole percentage on the adsorption capacity of FeCNT. The findings indicated that the uptake of hydrogen increased as the pressure increased, and when the pressure exceeded 5 MPa, FeCNT reached a state of near saturation. At room temperature and pressures of 1 and 5 MPa, the hydrogen capacities of FeCNT were determined to be 1.53 and 6.92 wt%, respectively. The radial distribution function diagrams confirmed the formation of a one-layer adsorption phase at pressures below 5 MPa. A comparison of the temperature dependence of hydrogen adsorption between FeCNT and pure CNT confirmed the effectiveness of Fe doping in hydrogen storage up to room temperature. FeCNT exhibited a greater reduction in initial hydrogen capacity at temperatures above room temperature. To evaluate the safety of the system, the use of N2 as a dilution agent was investigated by examining the hydrogen uptake of FeCNT from pure and H2/N2 mixtures at 300 K. The results showed that the addition of N2 to the environment had no significant effect on FeCNT hydrogen storage at pressures below 4 MPa. Furthermore, the study of H2 selectivity from the H2/N2 mixture indicated that FeCNT demonstrated a preference for adsorbing H2 over a wide range of bulk mole fractions at pressures of 4 and 5 MPa, suggesting that these pressures could be considered optimal. Under these conditions, Fe doping can offer an efficient and selective adsorption surface for hydrogen storage.

Adsorption of Hydrogen Molecules in Nickel Decorated Silicene

First-principles simulations based on density functional theory (DFT) have been used to study the structural, electronic and magnetic properties of pristine and Ni decorated silicene sheets. Generalized Gradient Approximation (GGA) based exchange correlation functionals are used under software package Quantum ESPRESSO (QE), 6.5 versions. We have reconstructed the optimized unit cell of silicene, which has a face centered cubic (fcc) structure with two silicon atoms having lattice parameters a = b = 3.8 Å. The distance between two nearest silicene monolayers is found to be 20.5 Å which is large enough to neglect the interlayer interactions between 4×4 supercells of silicene monolayers. The atoms in the prepared supercell are fully relaxed under Bloyden-Fletcher-Goldfarb-Shanno (BFGS) scheme prior to the self-consistent, band structure and density of state (DoS) calculations. The pristine silicene is semi-metallic in nature possessing a Dirac-cone as in graphene. The h-site adsorption is found to be the most stable adsorption site of nickel in silicene with the binding energy of 4.69 eV. The addition of nickel atom completely distorts the hexagonal structure of silicene destroying the Dirac cone and the system becomes slightly insulating from its semi-metallic nature. We then construct a 4×4 nickel dimer silicene which further destroys the hexagonal silicene structure with further opening of the band gap. The charge transfer analysis in the Ni decorated systems shows the charge transfers of 0.163e and 0.294e in Ni adatom silicene and Ni dimer silicene respectively showing that the nickel atoms are adsorbed by weak van der Waals forces in both of the systems. We then proceed to hydrogen molecule adsorption in these prepared 4×4 silicene systems: pristine, Ni adatom and Ni dimer silicene systems. The adsorption energy of hydrogen in the Ni adatom silicene is found to be the largest making it the most effective system for hydrogen storage.

Enhanced room-temperature hydrogen storage by CuNi nanoparticles decorated in metal-organic framework UiO-66(Zr)

This study demonstrates the significant effect of incorporating inexpensive transition metal nanoparticles into metal-organic frameworks (MOFs) to improve their room-temperature hydrogen storage properties. Low-cost nanoparticles (Cu, Ni, and CuNi) were incorporated into UiO-66(Zr) via the double-solvent approach (DSA) plus chemical reduction processes. All composites exhibited higher hydrogen storage capacity compared to pure UiO-66 at both room temperature and 60 bar. Notably, the hydrogen spillover efficiency of CuNi nanoparticles loaded in UiO-66 was comparable to that of MOF adsorbents embedded with noble metals such as Pd and Pt. The hydrogen storage capacity of CuNi@UiO-66 was significantly increased from 0.20 wt% to 0.74 wt%. DFT calculations showed that the CuNi alloys facilitated the adsorption and dissociation of hydrogen molecules in comparison to the single metal nanoparticles, thus favoring the hydrogen spillover effect and improving the hydrogen storage performance. This work demonstrates the potential of designing MOF loaded with inexpensive metal nanoparticles for optimized room-temperature hydrogen storage.

Potentially reversible hydrogen storage medium: Calcium-decorated boron-doped blue phosphorene

Developing novel hydrogen storage materials with high capacity and efficient reversibility at ambient conditions is crucial to the extensive use of hydrogen energy. In this study, we have systematically investigated the hydrogen storage performances of Ca-decorated boron-doped blue phosphorene (B@BlueP) monolayers by using first-principles calculations. The results show that substitutional boron doping can enhance the interaction between the Ca atom and BlueP and effectively hinder the formation of Ca clusters on the surface of BlueP. The Ca-decorated B@BlueP can store six hydrogen molecules per Ca atom with average adsorption energies of around 0.17–0.24 eV/H2. Electronic structure analysis confirms that both the polarization of hydrogen molecules under the local electrostatic field and the hybridization of Ca-s/d orbitals with H2-σ orbitals contribute to the adsorption of hydrogen molecules in the surrounding of the Ca atom. The decoration of double-sided Ca atoms can lead to a high theoretical gravimetric hydrogen density of 7.29–7.76 wt%, exceeding the storage goal of 5.50 wt% proposed by US-DOE for applications. Furthermore, the practical hydrogen storage capacity at different pressures and temperatures was also studied through thermodynamic analysis, and the storage capacity is calculated to be around 5.50 wt% in practical circumstances (298 K/30 atm and 358 K/5 atm are used as adsorption and desorption conditions, respectively). Hence, the Ca-decorated B@BlueP monolayers have promising potential as reversible hydrogen storage materials under ambient conditions.

Electronic and structural properties of hydrogen adsorption on γ-Graphyne and γ-BNyne

While the study of one-dimensional materials such as carbon nanotubes and boron-nitrogen structures have attracted technological interest, the appearance of new two-dimensional materials has expanded the spectrum with new potential applications. The most recent report published in 2022 on the synthesis of γ-graphyne has sparked scientific interest in describing the properties that this material and its analogs may exhibit under different physical and chemical conditions. In this study, the effect of hydrogen molecule adsorption on γ-BNyne surface is presented for the first time and compared with the properties reported for γ-graphyne, these calculations have been carried out through first-principles calculations using Density Functional Theory with DFT-D3 Grimme’s correction. The results showed that molecular hydrogen adsorption on these two-dimensional surfaces does not significantly alter their pristine structural and electronic properties, demonstrating their stability under molecular hydrogen adsorption conditions. The results presented here contribute to the promotion of these two-dimensional materials as potential candidates for technological applications such as nanosensors, nanomedicine, and hydrogen storage, among others.

Impact of Alloy Elements on the Adsorption and Dissociation of Gaseous Hydrogen on Surfaces of Ni–Cr–Mo Steel

In this study, the effect of alloying elements on the adsorption and dissociation behaviors of hydrogen molecules on the bcc-Fe (001) surface has been investigated using first-principles calculations. H2 molecules can easily dissociate on the hollow site, and the dissociated hydrogen atoms bond with the surrounding metal atoms. Doping Cr and Mo atoms on the surface would reduce the H2 molecule adsorption energy, which promotes the H2 molecule adsorption and dissociation. When only one or two Ni atoms doping on the surface, it improves the adsorption energies, which in turn can hinder the H2 molecule adsorption and dissociation. However, three or four Ni atoms doping on the surface is beneficial to the H2 molecule adsorption and dissociation. Thus, the nickel content in Ni–Cr–Mo steel should be reasonably controlled to improve the hydrogen embrittlement resistance of the steel.