Adsorption Of Molecular Hydrogen Research Articles

Hydrogen activation and surface exchange over La0.8Sr0.2Ga0.8Mg0.2O3-z

Hydrogen mass-transfer between molecular hydrogen and La0.8Sr0.2Ga0.8Mg0.2O3-z (LSGM) has been studied by means of hydrogen isotope exchange with gas phase equilibration. The measurements were carried out within a temperature range of 300–700 °C, with molecular hydrogen pressures of 100, 150 and 200 Pa. It was found that LSGM is capable of consuming hydrogen from the gas phase. The relative number of hydrogen atoms in the LSGM structure varied between 1 and 4 mol.%. The kinetics of hydrogen isotope redistribution revealed that the mass-transfer mechanism between molecular hydrogen in the gas phase and LSGM includes at least three steps. The first two relate to dissociative and associative/molecular adsorption of molecular hydrogen, while the third, identified as the rate-determining step in the exchange process, relates to hydrogen incorporation into LSGM structure. The kinetic and thermodynamic isotope effects of the exchange were estimated.

Hydrogen storage capacity on vanadium decorated graphene

In the present study we performed Density Functional Theory (DFT) calculations to study the decorated Vanadium (V) on graphene sheet (Gr-V) as well. We adsorbed 6H2 molecules on V decorated graphene surface. The calculated total energy (Etotal) for pristine graphene and complex system Gr-V found –223.718 Ry and −368.95557 Ry respectively. After successive adsorption of molecular hydrogen, the total energy found in the range of −371.308 Ry to −382.523 Ry. We investigated the Fermi energy in increasing order within the range of 0.898 eV to 3.135 eV, The evaluated binding and Fermi energies confirms the Vanadium candidate is more suitable for hydrogen storage capacity of the studied system. On the basis of the extracted results, we can infer that the decorated hydrogen molecule (1H2-6H2) has the sufficient gravimetric capacity of V decorated graphene. The density of states (DOS) confirms the weak interaction between σ bonding electrons of H2 molecule (1H2-6H2) with the vanadium (V) decorated graphene complex system. Our reported complex system (Gr-V-1H2-6H2) is feasible for a promising material to store hydrogen molecules (H2) moreover.

Hydrogen adsorption and dissociation, together with a multifractal transition into graphene-based surfaces

Ab-initio molecular dynamics simulations, together with multifractal detrended fluctuation analysis (MF-DFA) were used to study hydrogen adsorption into a five-vacancy graphene surface. This surface was chosen because it presents active bonds, due to a lack of carbon ions and may thus be appropriate for molecular hydrogen adsorption and storage. Hydrogen dissociation and chemical hydrogen adsorption, together with a multifractal transition were observed at the beginning of molecular dynamics simulations. Multifractal phase transition is a consequence of hydrogen dissociation and adsorption and was observed in the multifractal spectrum, as a fishtail-like behavior. Once the molecular hydrogen was adsorbed and dissociated, a weak multifractal spectrum was observed in time-series. Weak multifractal behavior was adduced by comparing to fractional Brownian motion (FBM). Multifractal characterization indicates irregular signals and anti-persistence, caused by temperature. A fractional Brownian motion region for forecasting and benchmarking, based on statistical indicators and multifractal characterization of the test region is proposed. The results obtained in this investigation may be significant in the search for surfaces and strategies for hydrogen storage.

Unraveling Hydrogen Adsorption on Transition Metal-Doped [Mo3S13]2- Clusters: Insights from Density Functional Theory Calculations.

Molecular and dissociative hydrogen adsorption of transition metal (TM)-doped [Mo3S13]2- atomic clusters were investigated using density functional theory calculations. The introduced TM dopants form stable bonds with S atoms, preserving the geometric structure. The S-TM-S bridging bond emerges as the most stable configuration. The preferred adsorption sites were found to be influenced by various factors, such as the relative electronegativity, coordination number, and charge of the TM atom. Notably, the presence of these TM atoms remarkably improved the hydrogen adsorption activity. The dissociation of a single hydrogen molecule on TM[Mo3S13]2- clusters (TM = Sc, Cr, Mn, Fe, Co, and Ni) is thermodynamically and kinetically favorable compared to their bare counterparts. The extent of favorability monotonically depends on the TM impurity, with a maximum activation barrier energy ranging from 0.62 to 1.58 eV, lower than that of the bare cluster (1.69 eV). Findings provide insights for experimental research on hydrogen adsorption using TM-doped molybdenum sulfide nanoclusters, with potential applications in the field of hydrogen energy.

Enhanced hydrogen adsorption-desorption reversibility found on NiAl alloy: A first-principles study

Improving the hydrogen storage performance of carbon-based materials via transition metals incorporation has been proved experimentally, where control over the hydrogen adsorption kinetics and hydrogen surface diffusion is the key. In this work, we proved theoretically via density functional theory (DFT) how such incorporation promotes better hydrogen storage performance in Ni-based materials supported on graphene, in which static and dynamic behavior of the system were modeled by plane-wave DFT and ab initio molecular dynamics (AIMD), respectively. In addition, the hydrogen storage materials Ni10Al3 and Ni13 supported on graphene, denoted as Ni10Al3/GP and Ni13/GP, are modeled to realize the experimental observation on Ni3Al alloy under high hydrogen pressure. It was found that the Ni10Al3/GP alloy system exhibited better properties in twofold: (1) increased hydrogen adsorption capacity through providing an additional site for H2 molecular adsorption, particularly on the Al atoms, and (2) enhanced hydrogen desorption at ambient conditions observed from reversible H2 adsorption at all coverages with barrierless migration energy. Therefore, the proof from the DFT point-of-view provides valuable insight into exploring other metal alloy systems that can provide additional sites for molecular hydrogen adsorption and improve hydrogen adsorbate mobility.

Tetraoxa[8]circulene monolayer as hydrogen storage material: model with Boys–Bernardi corrections within density functional theory

The parameters of molecular hydrogen adsorption on a tetraoxa[8]circulene monolayer were studied using the density functional theory with dispersion interaction corrections (semi-empirical and analytical). The calculations were carried out using two different approaches to the system wave function representation: atomic-like orbital basis set and plane wave basis. Utilizing a less computationally expensive pseudoatomic basis, it is possible to obtain results for molecular hydrogen adsorption consistent with values calculated with plane waves if the atomic-like basis is optimized and basis set superposition error is corrected for both hydrogen binding energy and geometrical characteristics. Otherwise, the H2 binding energy will be overestimated by 4–6 times (sometimes even more, by 20); and the hydrogen-monolayer distance will be underestimated by 10-20%. The obtained optimized parameters of the pseudoatomic basis set can be used for further study of the modified forms of the tetraoxa[8]circulene monolayer. Moreover, our calculations showed that the hydrogen binding to a pristine tetraoxa[8]circulene monolayer is predominantly van der Waals with an energy of 60–90 meV, which is several times less than the desired range of 200–600 meV. To achieve such values, it will be necessary to modify the surface of the monolayer, creating more active sorption cites, for example, by decorating it with metals or applying structural defects.

Adsorption of molecular hydrogen on Be3Al2(SiO3)6-beryl: theoretical insights for catalysis, hydrogen storage, gas separation, sensing, and environmental applications.

Employing a combination of Density Functional Theory (DFT) calculations and Molecular Dynamics (MD) simulations, the adsorption of molecular hydrogen (H2) on Be3Al2(SiO3)6-beryl, a prominent silicate mineral, has been studied. The crystal structure of beryl, which consists of interconnected tetrahedral and octahedral sites, provides a fascinating framework for comprehending H2 adsorption behavior. Initial investigation of the interaction between H2 molecules and the beryl surface employed DFT calculations. We identified favorable adsorption sites and gained insight into the binding mechanism through extensive structural optimizations and energy calculations. H2 molecules preferentially adsorb on the exposed oxygen atoms surrounding the octahedral sites, producing weak van der Waals interactions with the beryl surface, according to our findings. To further investigate the dynamic aspects of H2 adsorption, MD simulations employing a suitable force field were conducted. To precisely represent interatomic interactions within the Be3Al2(SiO3)6-beryl-H2 system, the force field parameters were meticulously parameterized. By subjecting the system to a variety of temperatures, we were able to obtain valuable information about the stability, diffusion, and desorption kinetics of H2 molecules within the beryl structure. The comprehensive understanding of the H2 adsorption phenomenon on Be3Al2(SiO3)6-beryl is provided by the combined DFT and MD investigations. The results elucidate the mechanisms underlying H2 binding, highlighting the role of surface oxygen atoms and the effect of temperature on H2 dynamics. This research contributes to a fundamental understanding of hydrogen storage and release in beryllium-based silicates and provides valuable guidance for the design and optimization of materials for hydrogen storage, catalysis, gas separation, sensing and environmental applications.

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.

Isomeric Thiadiazole-xLi+(x = 1, 2) templates found to be efficient in search of potential H2 storage systems; a computational study

The hydrogen trapping possibility of isomeric thiadiazole-Li+ and thiadiazole-2Li+ building blocks has been evaluated by various functionals within density functional theory (DFT), and it is found that they can adsorb a maximum of five and ten H2 molecules respectively. Aromaticity is retained even after hydrogen adsorption. Average adsorption energy lies in the quasimolecular type adsorption range. The gravimetric wt% (9.7 ∼ 16.7) are found suitable as per norms. Topological analysis shows that the bond formation between Li and trapped H2 molecules is mostly non-covalent. At 200 K or below this temperature, the Gibbs free energy changes illustrate that the molecular hydrogen adsorption process is spontaneous for all isomeric thiadiazole-xLi+ [x = 1 and 2] building blocks. Higher temperatures are required for the desorption of H2 molecules. Thus, we believe that our studied system thiadiazole-xLi+ can be proposed as a practically viable system for hydrogen storage.

Theoretical calculation on adsorption of molecular hydrogen in monolayer ZnO

Adsorption, desorption, and diffusion dynamics of hydrogen gas molecules over a hexagonal ZnO monolayer have been studied thoroughly in the van der Waals Density Functional Theory (vdW-DFT) framework in association with kinetic Monte Carlo (kMC) simulations. Hydrogen molecules can attach to a ZnO sheet via a weak physisorption process with a limitation of maximum attachment of three molecules per hexagonal ring. Pressure and temperature are the main deciding parameters for the overall storage capacity of hydrogen on a ZnO substrate. kMC simulations are performed to capture the stochastic behavior of surface dynamics of gas molecules. Adsorption energy and diffusion barrier are predicted to be around 50–60 meV and 4–12 meV, respectively, according to vdW-DFT calculations. kMC simulations with these energy parameters estimate the surface coverage of hydrogen to be pretty high below room temperature and high pressure. Furthermore, the hydrogen adsorption in the ZnO monolayer leads to the increase of the bandgap value, subsequently changing the conductivity of the material. The present research work sheds light on the usage of a ZnO monolayer for suitable hydrogen gas storage and sensing applications.

Activation of Molecules H<sub>2</sub> on Platinum and Platinovanadium Clusters: Quantum-Chemical DFT Modeling

The NEB DFT/PBE0/def2tzvp quantum-chemical method with the construction of minimum energy paths (MEP) was used to study the activation of H2 molecules by Pt4 and Pt3V clusters. It is shown that, in the case of Pt4 and Pt3V clusters, barrier-free dissociative adsorption of H2 molecules occurs on platinum centers, while molecular adsorption of hydrogen occurs on the vanadium atom in Pt3V with a slight weakening of the H–H bond, but without its breaking. The noted features of the coordination of H2 molecules are explained at the level of the MO method. It has been established that the migration of the H atom from one cluster metal center to another in the considered model clusters, as, possibly, in the phenomenon of hydrogen spillover, occurs at small activation barriers in the direction of the displacement vector corresponding to the normal vibration of the system in the transition state. In the process of hydrogen migration, a significant role of Pt–H–Pt and V–H–Pt bridging groups, which facilitate the transition of H atoms from one metal center of the cluster to another, has been revealed.

Cooperative effect of multi-active sites in WOx-modified ZrO2 supported highly dispersed Pd catalysts for promoting benzene hydroalkylation

Designing efficient metal–acid bifunctional catalysts is a challenging task to achieve the one-step benzene hydroalkylation to produce cyclohexylbenzene (CHB), which has significant importance due to the economic potential for the industrial production of phenol. In this study, a series of WOx-modified ZrO2 supported highly dispersed Pd catalysts were developed by modulating the surface acidity of ZrO2 through the introduction of WOx species. The as-constructed Pd/WOx-ZrO2 catalyst bearing a low Pd loading of 0.4 wt% and a W content of 21 wt% exhibited a superior catalytic performance, along with an unprecedentedly high productivity of CHB (144.6 mmolCHB·gcat−1·h−1), much higher than those obtained by using the state-of-the-art catalysts. It was demonstrated that highly dispersed Pd species could promote the formation of active hydrogen species and favor the hydrogen spillover on the catalyst surface that induced the generation of surface oxygen vacancies and Brønsted acidic sites originating from surface-loaded WOx. Comprehensive structural characterizations and catalytic experiments showed that the favorable metal–acid cooperation on Pd/WOx-ZrO2 catalysts and the cooperation between Lewis acid sites and Brønsted acid sites, as well as the presence of abundant defective oxygen vacancies, efficiently regulated the adsorption and activation of molecular hydrogen, benzene, and cyclohexene intermediate, leading to the improved catalytic hydroalkylation activity. These findings provide new high-performance metal–acid bifunctional catalysts with multi-active site cooperation structures for one-step hydroalkylation of benzene to CHB.

Pyridine-M2+ [M = Mg, Ca]: A promising organometallic system for potential hydrogen storage: In silico study

Pyridine-M2+ [M = Mg, Ca] hosts have been identified as potent H2 storage material, and this has been explored by a variety of functionals within the density functional theory (DFT) context. Around the linearly connected metal centre, the pyridine-Mg2+ and pyridine-Ca2+ building blocks can adsorb 6 and 7H2 molecules, respectively. The stability of Pyridine-M2+ [M = Mg, Ca] hosts has been proven by chemical hardness, aromaticity, and molecular dynamic simulations. After H2 adsorption, the aromaticity still remains. Adsorption of H2 molecules at a quasi-molecular type is supported by the fact that their average adsorption energy/H2 (Eads/H2) is between 0.22 and 0.72 eV. Pyridine-Mg2+@6H2 and pyridine-Ca2+@7H2 both have very impressive gravimetric wt % values (10.43 and 10.53 respectively). Average delocalization correction energy (ΔECTav) supports the charge transfer type interaction between metal ions and adsorbed H2 molecules. The topological analysis reflects that bonding between metals (Mg & Ca) and trapped H2 molecules are mostly non-covalent types. Gibbs free energy changes (ΔG) [eV] indicate that the molecular hydrogen adsorption process will be spontaneous at 298 K for pyridine-Mg2+@nH2 systems and at or below 205 K for pyridine-Ca2+@nH2 systems and atom centered density matrix propagation (ADMP) study suggests the higher temperature for desorption.

First-Principles Study of Hydrogen Dynamics in Monoclinic TiO

The existence of intrinsic vacancies in cubic (monoclinic) TiO suggests opportunity for hydrogen absorption, which was addressed in recent experiments. In the present work, based on first-principles calculations, the preferences are studied for the hydrogen absorption sites and diffusion paths between them. The oxygen vacancies are found to be the primary hydrogen traps with absorption energy of −2.87 eV. The plausible channels for hydrogen diffusion between adjacent vacancy sites (ordered in the monoclinic TiO structure) are compared with the help of calculations using the nudge elastic band method. Several competitive channels are identified, with barrier heights varying from 2.87 to 3.71 eV, that are high enough to ensure relative stability of trapped hydrogen atoms at oxygen vacancy sites. Moreover, the possibility of adsorption of molecular hydrogen was tested and found improbable, in the sense that the H2 molecules penetrating the TiO crystal are easily dissociated (and released atoms tend to proceed toward oxygen vacancy sites). These results suggest that hydrogen may persist in oxygen vacancy sites up to high enough temperatures.

Hydrogen storage in Nickel dispersed boron doped reduced graphene oxide

Graphene oxide (GO) based derivatives have been explored for hydrogen storage application, owing to their high surface area, low density and tunable pore size. However, under ambient conditions as desired for transport application, their storage capacity is poor. The use of nanohybrids of graphene oxide decorated with catalyst nanoparticles is emerging as a promising strategy to store atomic forms of hydrogen by invoking the spillover mechanism (in addition to storing molecular forms of hydrogen). Also, doping the substrate (GO) with light heteroatoms such as boron (B) have been envisaged for improving the enthalpy of adsorption of molecular hydrogen on the substrate. In the current work, GO based hybrids namely boron doped reduced graphene oxide (B-rGO) and Ni nanoparticle dispersed B-rGO (Ni-B-rGO) has been synthesized via freeze drying and hydrothermal route. The presence of various phases in the samples was identified using X-ray diffraction. Field-emission scanning electron microscopy was used to study the morphology; especially the 'wrinkling' in the GO based structures. The size and distribution of Ni nanoparticles was studied using transmission electron microscopy (size ∼1–2 nm and inter-particle distance of ∼20 nm). Raman spectroscopy was used to quantify the degree of disorder in the samples and additionally to demonstrate the existence of adsorbed molecular hydrogen. Fourier transform infrared spectroscopy studies showed the presence of various functional groups on carbon and further revealed the presence of atomic hydrogen generated by the spillover mechanism. X-ray photoelectron spectroscopy studies augmented the investigations to show the surface composition of Ni-B-rGO sample. The samples were further characterized for their hydrogen storage capacity using Sieverts apparatus (pressure-composition-isotherms) at three temperatures (77 K, 273 K and 298 K) and 20 bar H2 pressure. The B-rGO sample, showed promising storage capacity of ∼0.24 wt.% at 298 K, which increased to ∼0.58 wt.% at 273 K; which further increased to 8.2 wt.% at 77 K. The storage capacity of the Ni-B-rGO hybrid at the three temperatures (77 K, 273 K and 298 K) are: ∼6.9 wt.%, ∼0.41 wt.% and 0.16 wt.%, respectively.

Hydrogen storage capacity of Al, Ca, Mg, Ni, and Zn decorated phosphorus-doped graphene: Insight from theoretical calculations

In this work, adsorption of molecular hydrogen on five different metals: Aluminum, Calcium, Magnesium, Nickel and Zinc decorated phosphorus-doped graphene have been investigated using density functional theory (DFT) computation at the PBE0-D3BJ/def2svp method. From literature reviews, phosphorus doped graphene are potential candidates for hydrogen storage. Herein, theoretical investigation on the changes in structural and electronic properties of the studied materials was conducted. Natural bond orbital (NBO) analysis was employed to study the intermolecular and intra-molecular interactions arising from chemical bonds in the studied systems. In addition, the density of states (DOS) plots shows notable individual orbital contribution and hybridization between the decorated metals and the phosphorus-doped graphene which is also responsible for the adsorption of hydrogen. Based on the frontier molecular orbital analysis, results indicates that Al and Ni surfaces possess excellent structural and electronic properties with lower values of chemical hardness and ionization with adsorption energy values of 1.924eV and 1.236eV obtained for both surfaces potential indicating better conductivity and excellent H2 adsorption potential. The obtained results shows the suitability of the Al and Ni decorated phosphorus-doped graphene for hydrogen storage.

Exploring the adsorption behavior of molecular hydrogen on CHA-zeolite by comparing the performance of various force field methods.

Molecular hydrogen (H2) adsorption plays a crucial role in numerous applications, including hydrogen storage and purification processes. Understanding the interaction of H2 with porous materials is essential for designing efficient adsorption systems. In this study, we investigate H2 adsorption on CHA-zeolite using a combination of density functional theory (DFT) and force field-based molecular dynamics (MD) simulations. Firstly, we employ DFT calculations to explore the energetic properties and adsorption sites of H2 on the CHA-zeolite framework. The electronic structure and binding energies of H2 in various adsorption configurations are analyzed, providing valuable insights into the nature of the adsorption process. Subsequently, force field methods are employed to perform extensive MD simulations, allowing us to study the dynamic behavior of H2 molecules adsorbed on the CHA-zeolite surface. The trajectory analysis provides information on the diffusion mechanisms and mobility of H2 within the porous structure, shedding light on the transport properties of the adsorbed gas. Furthermore, the combination of DFT and MD results enables us to validate and refine the force field parameters used in simulations, improving the accuracy of the model, and enhancing our understanding of the H2-CHA interactions. Our comprehensive investigation into molecular hydrogen adsorption on CHA-zeolite using density functional theory and molecular dynamics simulations yields valuable insights into the fundamental aspects of the adsorption process. These findings contribute to the development of advanced hydrogen storage and separation technologies, paving the way for efficient and sustainable energy applications.

An apparatus for investigating the kinetics of plasmonic catalysis

Plasmonic catalysis, which is driven by the localized surface plasmon resonance of metal nanoparticles, has become an emerging field in heterogeneous catalysis. The microscopic mechanism of this kind of reaction, however, remains controversial partly because of the inaccuracy of temperature measurement and the ambiguity of reagent adsorption state. In order to investigate the kinetics of plasmonic catalysis, an online mass spectrometer-based apparatus has been built in our laboratory, with emphases on dealing with temperature measurement and adsorption state identification issues. Given the temperature inhomogeneity in the catalyst bed, three thermocouples are installed compared with the conventional design with only one. Such a multiple-point temperature measuring technique enables the quantitative calculation of equivalent temperature and thermal reaction contribution of the catalysts. Temperature-programmed desorption is incorporated into the apparatus, which helps to identify the adsorption state of reagents. The capabilities of the improved apparatus have been demonstrated by studying the kinetics of a model plasmon-induced catalytic reaction, i.e., H2+D2→HD over Au/TiO2. Dissociative adsorption of molecular hydrogen at Au/TiO2 interface and non-thermal contribution to HD production have been confirmed.

Revealing the interfacial phenomenon of metal-hydride formation and spillover effect on C48H16 sheet by platinum metal catalyst (Pt (n=1-4)) for hydrogen storage enhancement

Hydrogen is a worldwide green energy carrier, however due its low storage capacity, it has yet to be widely used as an energy carrier. Therefore, the quantum chemical method is being employed in this investigation for better understand the hydrogen storage behaviour on Pt (n = 1-4) cluster decorated C48H16 sheet. The Pt(n = 1-4) clusters are strongly bonded on the surface of C48H16 sheet with binding energies of −3.06, −4.56, −3.37, and −4.03 eV respectively, while the charge transfer from Pt(n = 1-4) to C48H16 leaves an empty orbital in Pt atom, which will be crucial for H2 adsorption. Initially, the molecular hydrogen is adsorbed on Pt(n = 1-4) decorated C48H16 sheet through the Kubas interaction with adsorption energies of −0.85, −0.66, −0.72, and −0.57 eV respectively, while H–H bond is elongated due to the transfer of electron from σ (HH) orbital to unfilled d orbital of the Pt atom, resulting in a Kubas metal-dihydrogen complexes. Furthermore, the dissociative hydrogen atoms adsorbed on Pt(n = 1-4) decorated C48H16 sheet have adsorption energies of −1.14 eV, −1.02 eV, −0.95 eV, and −1.08 eV, which are greater than the molecular hydrogen adsorption on Pt(n = 1-4) cluster supported C48H16 sheet with lower activation energy of 0.007, 0.109, 0.046, and 0.081 eV respectively. To enhance the dissociative hydrogen adsorption energy, positive and negative external electric fields are applied in the charge transfer direction. Increasing the positive electric field makes H–H bond elongation and good adsorption, whereas increasing the negative electric field results H–H bond contraction and poor adsorption. Thus, by applying a sufficient electric field, the H2 adsorption and desorption processes are can be easily tailored.

Adsorption behavior of molecular hydrogen in forsterite

Recent experimental studies have already discussed the existence of molecular hydrogen in mantle minerals. Here, we investigate the adsorption behavior of molecular hydrogen in forsterite with 0–15 Å intercrystalline pore at 0–519 MPa and 300–1800 K by using the Grand Canonical Monte Carlo (GCMC) method. Molecular hydrogen fills the interstitial positions of nonporous forsterite in an adsorbed state, whereas the filling of intercrystalline pore includes the adsorbed and free states. The adsorption of molecular hydrogen on the crystal surface of forsterite intercrystalline pore belongs to physisorption. The interaction between the adsorbate molecular hydrogen and the adsorbent forsterite framework weakens with pressure and strengthens with temperature, which is a crucial factor, and intercrystalline pore size. The adsorption capacity of molecular hydrogen in the intercrystalline pore of forsterite increases with pressure and intercrystalline pore size and decreases with temperature. By contrast, the adsorption capacity of molecular hydrogen in nonporous forsterite is controlled by pressure above 1200 K. Variations in intercrystalline pore size above 5 Å have a negligible effect on the capacity of adsorbed state molecular hydrogen at a given temperature and pressure. The adsorption of molecular hydrogen on different crystal faces of forsterite is anisotropic, with stronger adsorption on (001) and (100) than on (010) crystal faces. The adsorption capacity of molecular hydrogen in the intercrystalline pore decreases with the increase in oxygen fugacity at a given pressure, temperature, or intercrystalline pore sizes. The significant amount of molecular hydrogen stored in forsterite can provide a rich material basis for the short-term seismic precursor anomaly of hydrogen concentration and the formation of water through the reaction of silica with molecular hydrogen in the mantle.