Hydrogen adsorption on Ce/BNNT systems: A DFT study

The adsorption of H₂ on Ce-doped boron nitride nanotubes (BNNT) is investigated by using density functional theory. For the Ce/BNNT system, it is found that Ce preferentially occupies the hollow site over the BN hexagon. The results indicate that seven H₂ per Ce can be adsorbed and 5.68 wt% H₂ can be stored in Ce₃/BNNT system. Among nanotubes doped with metals, Ce exhibits the most favorable hydrogen adsorption characteristics in terms of the adsorption energy and the uptake capacity. Both hybridization of the Ce-5d orbital with the H-1s orbital and the polarization of the H₂ molecules contribute to the hydrogen adsorption. Ce clustering can be suppressed by preferential binding of Ce atoms on BNNT, which denotes that BNNT as a hydrogen storage substrate is better than CNT due to its heteropolar binding nature.     

Hydrogen saturation limit of Ti-doped BN nanotube with B-N defects: An insight from DFT calculations

Ti-decorated (10,0) single-walled BN nanotubes (BNNTs) with B-N defects was fully examined by density functional theory (DFT). According to DFT formalisms, the HOMO-LUMO gap found for the Ti-BNNTs is small compared to that of a wide-gap semiconducting pristine BNNT. The Ti atom does not form any clusters and protrudes to the external surface of the sidewall. The calculations suggest that the Ti-BNNT assembly can attract small molecules and it has a good affinity towards H₂ molecules. Up to seven H₂ can partially attach to the system in quasi-molecular fashion due to the partially cationic character of the functionalized Ti and heteropolar bonds exhibited at the BNNT surface. The binding energies of H₂ with Ti-BNNTs are within the optimal range for H₂ storage. The unique electronic structure is barely perturbed upon adsorption and the (H₂)_7xTi_xBNNT systems hydrogen storage capacity is in compliance to the specifications mandated by the Department of Energy.     

Density functional theoretical analysis of micro-adsorption of isotopes of hydrogen molecule and atom by uranium

Tritium, the heaviest among hydrogen isotopes can be safely stored as metal hydride (tritide). The (depleted) uranium metal is being considered in international thermonuclear experimental reactor (ITER) because of its compatible physicochemical properties. The fundamental understanding of U–H isotopes interaction will help in the efficient storage of H isotopes in depleted uranium metal. Hence, density functional theoretical (DFT) analysis has been performed to investigate the micro-adsorption of hydrogen and its isotopic molecules on uranium atom. The geometrical configurations of UX_n, U (X₂)_n and UX₄-(X₂)_n (X = H, D, T; n = 1–9) cluster were analyzed using different DFT functional (PBE, PBEO, M06 and M06-2X). In the case of U-(H₂)₄ and U-(H₂)₅, one H₂ molecule was seen to be dissociated to give UH₂(H₂)₃ and UH₂(H₂)₄ cluster as observed earlier in the experiment. The formation of U (X₂)_n and UX₄-(X₂)_n microclusters was explained by calculating binding enthalpy, natural population analysis and electron density at the bond critical points (BCP). Further, more insights were derived by computing the type of interactions between U and H₂ isotopic molecules. The Kubas interaction of a U atom with a H₂ molecule was identified by an elongation of the H–H bond without breakage and a reduction in its stretching frequency due to binding. The interaction of U and H₂ isotopic molecules was confirmed to be Kubas type of interaction whose strength lies in between the covalent bond of metal hydrides and the van der Waals bond of materials. Further, σ-donation from H₂ to d and f orbitals of U atom and π-back-donation from U to the anti-bonding orbital of H₂, and atoms-in-molecules analysis indicates that the electron density at the bond critical points of the bound H₂ is similar to that of Kubas systems. The Kubas type of interaction suggests that the reversible adsorption of hydrogen molecules might be favored with U metal. From structural and binding enthalpy (BE) analysis, UH₄-(H₂)₈ polyhydride was predicted to be the largest super polyhydride and found to be stable by 8.2 kcal/mol over UH₄-(H₂)₆ polyhydride and thus confirmed its plausibility. To the best of our knowledge UH₄-(H₂)₈ is the largest metal polyhydride ever been reported with twenty hydrogen atoms displaying high gravimetric density of 7.80, 14.47 and 20.21 wt% for H₂, D₂ and T₂ respectively. The present DFT results thus draw further attention for more computational and experimental studies in this important uranium-hydrogen system for efficient reuse of depleted uranium metal as tritium storage material.     

High-capacity hydrogen storage in Li-decorated (AlN)n (n = 12, 24, 36) nanocages

The capability of Li-decorated (AlN)_n (n = 12, 24, 36) nanocages for hydrogen storage has been studied by using density functional theory (DFT) with the generalized gradient approximation (GGA). It is found that each Al atom is capable of binding one H₂ molecule up to a gravimetric density of hydrogen storage of 4.7 wt% with an average binding energy of 0.189, 0.154, and 0.144 eV/H₂ in the pristine (AlN)_n (n = 12, 24, 36) nanocages, respectively. Further, we find that Li atoms can be preferentially decorated on the top of N atoms in (AlN)_n (n = 12, 24, 36) nanocages without clustering, and up to two H₂ molecules can bind to each Li atom with an average binding energy of 0.145, 0.154, 0.102 eV/H₂ in the Li_n(AlN)_n (n = 12, 24, 36) nanocages, respectively. Both the polarization of the H₂ molecules and the hybridization of the Li-2p orbitals with the H-s orbitals contribute to the H₂ adsorption on the Li atoms. Thus, the Li-decorated (AlN)_n (n = 12, 24, 36) nanocages can store hydrogen up to 7.7 wt%, approaching the U.S. Department of Energy (DOE) target of 9 wt% by the year 2015, and the average binding energies of H₂ molecules lying in the range of 0.1–0.2 eV/H₂ are favorable for the reversible hydrogen adsorption/desorption at ambient conditions. It is also pointed out that when allowed to interact with each other, the agglomeration of Li-decorated (AlN)_n nanocages would lower the hydrogen storage capacity.     

Light and stable LinB14(n=1–5) clusters for high capacity hydrogen storage at room temperature: A DFT study

In this article, we have explored the hydrogen (H₂) storage capacity of the Li doped B clusters Li_nB₁₄(n = 1–5) using density functional theory (DFT). The geometrical and Bader's topological parameters indicate that the clusters adsorb H₂ in the molecular form. The Li atom polarises the H₂ molecules for their effective adsorption on the clusters. The Li_nB₁₄ (n = 1–5) clusters are found to be stable even after H₂ adsorption at room temperature. The average adsorption energy is found to be in the range of 0.12–0.14 eV/H₂. Among the various clusters, the Li₅B₁₄ shows maximum H₂ storage capacity (13.89 wt%) at room temperature. The ADMP simulation reveals that within few femtoseconds (fs), the H₂ molecules begin to move away from the clusters and within 400 fs most of the H₂ molecules moved away from the clusters.     

Li-decorated B2O as potential candidates for hydrogen storage: A DFT simulations study

Two-dimensional (2D) B₂O monolayer is considered as a potential hydrogen storage material owing to its lower mass density and high surface-to-volume ratio. The binding between H₂ molecules and B₂O monolayer proceeds through physisorption and the interaction is very weak, it is important to improve it through appropriate materials design. In this work, based on density functional theory (DFT) calculations, we have investigated the hydrogen storage properties of Lithium (Li) functionalized B₂O monolayer. The B₂O monolayer decorated by Li atoms can effectively improve the hydrogen storage capacity. It is found that each Li atom on B₂O monolayer can adsorb up to four H₂ molecules with a desirable average adsorption energy (E_ave) of 0.18 eV/H₂. In the case of fully loaded, forming B₃₂O₁₆Li₉H₇₂ compound, the hydrogen storage density is up to 9.8 wt%. Additionally, ab initio molecular dynamics (AIMD) calculations results show that Li-decorated B₂O monolayer has good reversible adsorption performance for H₂ molecules. Furthermore, the Bader charge and density of states (DOS) analysis demonstrate H₂ molecules are physically absorbed on the Li atoms via the electrostatic interactions. This study suggests that Li-decorated B₂O monolayer can be a promising hydrogen storage material.     

Influence of Pt decoration on the hydrogen storage performance of cup-stacked carbon nanotubes: A DFT study

The hydrogen adsorption behaviour of cup-stacked carbon nanotubes (CSCNTs) decorated with the platinum atom at four positions of the conical graphene layer (CGL) is investigated using density functional theory. The optimization shows that the inside lower edge position (IL) results have the best hydrogen adsorption parameters among the four positions. The Pt–H₂ distance is 1.54 Å, the H–H bond length (l_H-H) is 1.942 Å, and the hydrogen adsorption energy (E_ads) is 1.51 eV. The hydrogen adsorption of CSCNTs decorated by Pt at the IL position also has larger E_ads and l_H-H than the Pt-doped planar graphene, Pt-doped single-wall carbon nanotubes and Pt-doped carbon nanocones. The Pt atom at the IL position has a more significant polarization effect on the adsorbed H₂, it has trends to convert H₂ into two separate H atoms. While the hydrogen adsorption behaviour at other positions belongs to the Kubas coordination, the l_H-H and the E_ads increased not significantly.     

Theoretical investigation of adsorption and dissociation of H2 on (ZrO2)n (n=1-6) clusters

The structure, vibration, and electronic structure of H₂ molecule adsorbed on (ZrO₂)_n (n = 1-6) clusters were investigated with density functional theory. We found that H₂ is easily absorbed on the top Zr atoms of (ZrO₂)_n (n = 1-6) clusters. The Zr₅O₁₀H₂ cluster has the lowest binding energies in the Zr_nO_2nH₂ (n = 1-6) clusters. By analyzing vibrational frequency and Mulliken charge, the H-O and Zr-H bonds were found to be formed in different sized Zr_nO_2nH₂ clusters. The dissociation mechanism of H₂ shows that the charge transfers from (ZrO₂)_n cluster to H₂ due to the important role of the orbital hybridization between the cluster and H₂ molecule. With increasing the number of H₂ molecule adsorbed on (ZrO₂)_n clusters, the adsorption favors to the sites with low coordinate number, and these adsorption modes present a symmetrical tendency.     

Selective decoration of nitrogenated holey graphene (C2N) with titanium clusters for enhanced hydrogen storage application

For an envisioned hydrogen (H₂) economy, the design of new multifunctional two-dimensional (2D) materials have been a subject of intense research for the last several decades. Here, we report the thriving H₂ storage capacity of 2D nitrogenated holey graphene (C₂N), functionalized with Ti_n (n = 1–5) clusters. By using spin polarized density functional theory (DFT) calculations implemented with the van der Waals corrections, the most favourable adsorption site for the Ti_n clusters on C₂N has been revealed. With the monomer Ti, the functionalization was evenly covered on C₂N having 5% doping concentration (C₂N–Ti). For C₂N–Ti sheet, Ti binds to C₂N with a strong binding energy of ~6 eV per Ti which is robust enough to hinder any Ti–Ti clustering. Bader charge analysis reveals that the Ti_n clusters donate significant charges to C₂N sheet and become cationic to polarize the H₂ molecules, thus act as efficient anchoring agents to adhere multiple H₂ molecules. Each Ti in C₂N–Ti could adsorb a maximum of 10H₂ molecules, with the adsorption energies in the range of ?0.2 to ?0.4 eV per H₂ molecule, resulting into a high H₂ storage capacity of 6.8 wt%, which is promising for practical H₂ storage applications at room temperature. Furthermore, Ti_m (m = 2, 3, 4, 5) clusters have been selectively decorated over C₂N. However, with Ti_m functionalization H₂ storage capacities fall short of the desirable range due to large molecular weights of the systems. In addition, the H₂ desorption mechanism at different conditions of pressure and temperature were also studied by means of thermodynamic analysis that further reinforce the potential of C₂N–Ti as an efficient H₂ storage material.     

Hydrogen trapping efficiency of Li decorated porous boron fullerene B38: The first-principles study

The demand for clean renewable energy is urgent in current. The hydrogen application is difficult mainly due to the ratively low capacity in the storage medium. In this work, the adsorption and desorption of the hydrogen molecules by the Li atoms decorated B₃₈ cage are studied by the density functional theory. The calculated largest binding energy of one Li atom (2.68 eV and 2.58 eV) is upon the hexagonal hole of the B₃₈ cage, which is much larger than the experimental cohesive energy of bulk Li (1.63 eV). Each Li atom in the outside of the B₃₈ cage can adsorb up to four H₂ molecules. The E_ad of B₃₈(Li-nH₂)₄ decreases from the 0.22 eV for n = 1 to the 0.11 eV for n = 4. The B₃₈(Li–4H₂)₄ structure achieves the 6.85 wt% hydrogen gravimetric density, which is higher than the goal of 5.5 wt% before 2017 set by the United States Department of Energy. The almost the same partial density of states for the fifth H₂ molecule as that of the isolated H₂ molecule, the longer 4.5 Å distance between the fifth H₂ molecule and the Li atom, together with the small NBO charges all reveal the weak electronic field around the Li⁺, which can interpret the weak H₂ adsorption mechanism. Finally, the B₃₈Li₄ structure can easily release 9H₂ molecules at 373 K known from the molecular dynamic simulation and practically trap about 1.08H₂ molecules at 373 K/3 atom condition calculated by the grand partition function. Thus, its reversible practical HGD of B₃₈Li₄-14.34H₂ is 6.18 wt%, which is almost the same value as the theoretical 6.85 wt% for B₃₈(Li–4H₂)₄. Our studies will be the strong theory basis for the future application in hydrogen storage material development.     

Ab initio study of hydrogen adsorption on Zn2(NDC)2(diPyTz) metal-organic framework decorated with alkali and alkaline earth metal cations

We have studied effect of alkali and alkaline earth metal cations (Li⁺, Na⁺, K⁺, Be²⁺, Mg²⁺) decoration on hydrogen adsorption of the organic linker of Zn₂(NDC)₂(diPyTz) by employing three cluster models: diPyTz:mLi⁺ (m = 1–4), diPyTz:mLi⁺:nH₂ (m = 0,1,2 and n = 1–5) and diPyTz:1M⁺:1H₂ (M⁺ = Na⁺, K⁺, Be²⁺, Mg²⁺) complexes, using density functional theory (DFT) and second-order Moller–Plesset perturbation theory (MP2). The calculated binding energies show that decoration of the organic linker with alkali and alkaline earth metal cations enhanced H₂ interaction with diPyTz when compared with the pristine diPyTz. The atomic charges were derived by Mulliken, ChelpG and ESP methods. Finally, the atoms in molecules theory (AIM) were also applied to get more insight into the nature of the interaction of diPyTz and Li⁺. Results of AIM analysis show that N–Li⁺ bond in diPyTz organic linker's complex appears as shared electron interaction.     

Stability and hydrogen storage properties of Sc6O8 and Y6O8 cage-like complexes

To study the dihydrogen storage capacity of Sc₆O₈ and Y₆O₈ complexes, the stability and hydrogen adsorption behavior have been investigated by using density functional theoretical calculations. The lowest-lying isomers are cage-like complexes Sc₆O₈ 01 and Y₆O₈ 01, which are energetically much low-lying by at least 40.43 kcal/mol than the other isomers, respectively. Sc₆O₈ 01 can adsorb 26H₂ with gravimetric uptake capacity of 11.64 wt%. The average adsorption energy (ΔE_ave) is 0.12 eV/H₂, which is in the reversible adsorption range. The Y₆O₈ 01 seem have little ability to adsorb hydrogen molecules, because the ΔE_ave Y₆O₈ 01 (1H₂) is just only 0.065 eV. However, the binding capacity increases with the number of adsorbed H₂ increasing. Y₆O₈ 01 can adsorb 32H₂ with ΔE_ave of 0.11 eV/H₂, and the gravimetric uptake capacity is 8.89 wt%. Various characterization methods indicate that both transition metals and nonmetals in Sc₆O₈ 01 and Y₆O₈ 01 can effectively adsorb hydrogen molecules, and these two compounds can be regarded as candidate materials of dihydrogen adsorption under suitable condition.     

Influence of titanium and nickel dopants on the dehydrogenation properties of Mg(AlH4)2: Electronic structure mechanisms

The structures and dehydrogenation properties of pure and Ti/Ni-doped Mg(AlH₄)₂ were investigated using the first-principles calculations. The dopants mainly affect the geometric and electronic structures of their vicinal AlH₄ units. Ti and Ni dopants improve the dehydrogenation of Mg(AlH₄)₂ in different mechanisms. In the Ti-doped case, Ti prefers to occupy the 13-hedral interstice (Ti_iA) and substitute for the Al atom (Ti_Al), to form a high-coordination structure TiH_n (n = 6, 7). The Ti 3d electrons hybridize markedly with the H 1s electrons in Ti_Al and with the Al 3p electrons in Ti_iA, which weakens the Al–H bond of adjacent AlH₄ units and facilitates the hydrogen dissociation. A TiAl₃H₁₃ intermediate in Ti_iA is inferred as the precursor of Mg(AlH₄)₂ dehydrogenation. In contrast, Ni tends to occupy the octahedral interstice to form the NiH₄ tetrahedron. The tight bind of the Ni with its surrounding H atoms inhibits their dissociation though the nearby Al–H bond also becomes weak. Therefore, Ti is the better dopant candidate than Ni for improving the dehydrogenation properties of Mg(AlH₄)₂ because of its abundant activated hydrogen atoms and low hydrogen removal energy.     

A theoretical study on cage-like clusters (C12Ti6 and C12Ti62+) for dihydrogen storage

This work reports the dihydrogen adsorption and storage capacity of cage-like clusters (C₁₂Ti₆ and C₁₂Ti₆²⁺) using density functional theory calculations. The neutral system C₁₂Ti₆ can adsorb 15 hydrogen molecules, however, some hydrogen molecules will dissociate and bond atomically on titanium atoms. The strong binding energy will cause high operating temperature to desorb hydrogen during the application process. Fortunately, the cationic system C₁₂Ti₆²⁺ can adsorb up to 16H₂ all in molecular form. Moreover, the predicted maximal hydrogen storage density is 6.96 wt% and the average adsorption energies of C₁₂Ti₆²⁺ (nH₂) (n = 1–16) are in the desirable range of reversible hydrogen storage at the 6-311G(d,p)-B3LYP and M06-2X levels. The interaction of C₁₂Ti₆²⁺ with hydrogen molecules is considered by means of the bond critical points (bcp) in the quantum theory of atoms in molecules (QTAIM). With respect to Gibbs free energy corrected H₂ adsorption energy, C₁₂Ti₆²⁺ adsorbs 16H₂ molecules should be at low temperature (190 K). These predictions show that cationic C₁₂Ti₆²⁺ is more suitable as a material for adsorbing dihydrogen.     

First-principles study of H2 adsorption on the pristine and oxidized (8,0) carbon nanotube

The effect of oxygen, hydrogen, and (oxygen + hydrogen) molecules adsorption on the structural and electrical properties of (8,0) carbon nanotube (CNT) are investigated through density functional theory. The obtained results indicate endothermical chemisorption of O₂ on the nanotube surface with a large binding energy of about 598 meV and a significant charge transfer of about 0.43 e per molecule. It is discussed that the O₂ chemisorption creates hole carries in the (8,0) carbon nanotube and thus increases the work function of the system. In the case of hydrogen molecule, a weak physisorption on the surface of CNT (∼−5 meV) is identified. The adsorption of H₂ on CNT is also accompanied by hole doping and increment of the work function of the CNT, while the charge transfer between CNT and H₂ is negligible. The band offsets in the H₂-CNT junction are calculated to examine and describe the observed hole doping in this system. The effect of oxygenation of CNT on hydrogen adsorption is also investigated and the most favorable adsorption configuration is found and the related adsorption energy is calculated. It is argued that the oxygenation of CNT enhances the physisorption of hydrogen molecules. It is shown that hydrogen molecule adsorption on the oxidized CNT cancels hole doping and hence decreases the work function of the system.     

Hydrogen storage in scandium doped small boron clusters (BnSc2, n=3–10): A density functional study

In this work, we present the hydrogen adsorption capacity of Sc doped small boron clusters (B_nSc₂, n = 3–10) using density functional theory. Almost no structural change was observed in the host clusters after hydrogen adsorption. Stabilities of the studied clusters were confirmed by various reactivity parameters such as hardness (η), electrophilicity (ω), and electronegativity (χ). The average adsorption energies was found in the range of 0.08–0.19 eV/H₂ inferring physisorption process, and the fact is also supported by the average distance from Sc to H₂ molecules which was in the range of 2.13 Å-2.60 Å. All the clusters were found to have gravimetric density satisfying the target set by the U.S. Department of Energy (US-DOE) (5.5 wt% by 2020). From Bader's topological analysis, it was confirmed that the nature of interaction was likely to be somewhat closed shell type. ADMP molecular dynamics simulations study was performed at different temperatures to understand the adsorption and dissociation of H₂ from the complexes.     

The effect of functional groups (O,F, or OH) on reversible hydrogen storage properties of Ti2X (X=C or N) monolayer

The effect of functional groups (O, F, or OH) on the hydrogen storage properties of Ti₂X (X = C or N) monolayer was systematically investigated by first-principles calculations. The results show that the reversible hydrogen storage capacity of Ti₂X(OH)₂ monolayer is approximately 2.7 wt%, which is larger than that of Ti₂XO₂ and Ti₂XF₂ monolayers. The binding energy of the OH group at the F site is stronger than H atom. Thus, H₂ molecules will not be dissociated on Ti₂X(OH)₂ monolayer. At this time, the loss of 1.8 wt% hydrogen storage capacity is not produced in Ti₂X(OH)₂ monolayer. Furthermore, the PDOS, the population analysis, and the electron density difference explore that electron transfer appears between Ti and the second layer H₂ molecules on Ti₂X(OH)₂ monolayer, and a Dewar-Kubas interaction lies between second layer H₂ molecules and Ti₂X(OH)₂ monolayer. For Ti₂X(OH)₂ monolayer, the molecular dynamic simulation indicates that the H₂ molecules by Dewar-Kubas interaction sable adsorption at 300 K, and desorption at 400 K. Therefore, Ti₂X(OH)₂ is appropriate for reversible hydrogen sorbent storage materials under ambient conditions.     

Investigation of hydrogen storage on Sc/Ti-decorated novel B24N24

Inspired by the TM−N₄ coordination environment in single-atom catalysts, four novel TM-decorated B₂₄N₂₄ (TM = Sc, Ti) fullerenes with six TM−N₄ or TM−B₄ units are designed. Molecular dynamic simulations confirm that the four TM₆B₂₄N₂₄ fullerenes are thermodynamically stable. Their hydrogen storage properties were investigated using density functional theory calculations. Sc/Ti atoms bind to the N₄/B₄ cavities with an average interaction energy of 6.30–11.96 eV. Hence, the problem of clustering can be avoided. 36H₂ could be adsorbed with average hydrogen adsorption energies of 0.18–0.55 eV. The lowest hydrogen desorption temperatures at atmospheric pressure for Sc₆B₂₄N₂₄(N₄)–36H₂, Sc₆B₂₄N₂₄(B₄)–36H₂, Ti₆B₂₄N₂₄(N₄)–36H₂, and Ti₆B₂₄N₂₄(B₄)–36H₂ are 255 K, 318 K, 243 K, and 408 K, respectively. The maximum hydrogen gravimetric densities of the Sc₆B₂₄N₂₄ and Ti₆B₂₄N₂₄ systems are 7.74 wt% and 7.50 wt%, respectively. Therefore, the novel Sc₆B₂₄N₂₄ and Ti₆B₂₄N₂₄ could be suitable as potential hydrogen storage materials at ambient temperature.     

A theoretical research of dihydrogen storage in ScxNy (x+y=4) compounds

The dihydrogen storage capacity of Sc_xN_y (x + y = 4) compounds have been theoretically investigated at different levels. At B3LYP-D3/6-311G(3df,3pd) level, ScN₃ has multiple isomers with similar energies, which is an interference of hydrogen storage research. Sc₂N₂ and Sc₃N has four and three isomers, respectively. For both systems, the lowest-lying isomers are planar Sc₂N₂ 01 and Sc₃N 01, which are energetically much low-lying by at least 20 kcal/mol than the other isomers, respectively. Sc₃N 01 can adsorb 8H₂ with gravimetric uptake capacity of 9.77 wt %. It satisfies the target specified by US DOE, however, some hydrogen molecules will dissociate and bond atomically on scandium atoms. The strong binding energy (0.66 eV/H₂) exceeds the reversible adsorption range (0.1–0.4 eV/H₂), which will cause high operating temperature to desorb hydrogen during the application process. Sc₂N₂ 01 can adsorb 9H₂ in the molecular form. The H₂ gravimetric uptake capacity of Sc₂N₂ 01 (9H₂) (13.33 wt %) exceeds the target set by US Department of Energy, moreover, its average adsorption energy (0.32 eV/H₂) is in the reversible adsorption range. The interaction of Sc₂N₂ 01 with H₂ molecules is considered by means of the bond critical points (bcp) in the quantum theory of atoms in molecules (QTAIM). The Gibbs free energy corrected adsorption energy points that the adsorption of Sc₂N₂ 01(9H₂) is energetically favorable below 240 K. Therefore, in Sc_xN_y (x + y = 4), the planar compound Sc₂N₂ 01 is more suitable to be a dihydrogen adsorption material.     

First-principles predictions of potential hydrogen storage materials: Novel sandwich-type ethylene dimetallocene complexes

The hydrogen storage capacities of a sandwich-type ethylene dimetallocene complex (Cp₂Ti₂C₂H₄) are studied using first-principles calculations. It is found that the TiC₂H₄Ti molecule can intercalate into the two cyclopentadienyl (Cp) rings and form a stable sandwich-type complex. Each Ti atom can adsorb a maximum of three H₂ molecules, which corresponds to a gravimetric storage capacity of 4.73 wt%. This hydrogen storage capacity is close to the 2015 target of 5.5% set by the US Department of Energy (DOE) in 2009. Furthermore, the Cp₂Ti₂C₂H₄ molecule proposed in this paper is favorable for both adsorption and desorption of hydrogen molecules at room temperature and ambient pressure because its average binding energy of 0.34 eV/H₂.