Molecular Hydrogen Research Articles

Microbial Upgrading of Lignin Depolymerization: Enhancing Efficiency with Lignin-First Catalysis.

Chemical depolymerization of lignin is a non-selective process that often generates a wide distribution of product compounds, denoted herein as lignin breakdown products (LBPs). To address this limitation, we developed a hybrid lignin conversion approach that employs a lignin-first catalytic approach on biomass and subsequent microbial upgrading. A Pd/C catalyst was used for reductive catalytic fractionation (RCF) of poplar biomass, and Rhodococcus opacus PD630 (R. opacus PD630) was then cultivated on the resulting LBPs. This RCF approach increases the total biomass utilization by R. opacus PD630 over base-catalyzed depolymerization (BCD) reactions that were performed in the absence of Pd/C and molecular hydrogen (H2). LBPs generated using RCF resulted in higher cell growth per gram of biomass. Cellulose in the residual biomass after RCF treatment also showed enhanced enzymatic digestibility due to saccharification yields over 40%. Techno-economic analysis (TEA) and life cycle analysis (LCA) of this hybrid lignin conversion scheme, integrated into a cellulosic bioethanol plant, decreased the minimum ethanol selling price from $4.07/gallon (base case) to $3.94/gallon. Global warming potentials ranged from 29 and 30.5 CO2,eq/MJ. These results highlight the potential for an industrial hybrid conversion-based biorefinery scheme that utilizes lignin-first catalytic deconstruction and R. opacus PD630 upgrading.

Nickel‐catalyzed Reductive Hydrolysis of Nitriles to Alcohols

Nitriles are an abundant class of compounds that are widely used as versatile feedstocks to produce various chemicals including pharmaceuticals, and agrochemicals as well as materials. Here we report Ni‐catalyzed reductive hydrolysis of nitriles to alcohols in the presence of molecular hydrogen. This conversion likely occurs in a domino reaction sequence that first involves the hydrogenation of nitrile to primary imine, then the hydrolysis of imine, and subsequent deamination to the aldehyde, which is finally hydrogenated to the desired alcohol. Crucial for this reductive hydrolysis process is the commercially available triphos‐ligated Ni‐complex that enables highly efficient and selective transformation of aromatic, heterocyclic, and aliphatic nitriles including fatty nitriles to prepare functionalized primary alcohols. Further, the synthetic applicability of this Ni‐based protocol is presented for the selective conversion of nitrile to alcoholic group in structurally diverse and complex drug molecules as well as agrochemicals. The resulting products, alcohols are indispensable chemicals commonly used in organic synthesis and life sciences as well as material and energy technologies.

Nickel-catalyzed Reductive Hydrolysis of Nitriles to Alcohols.

Nitriles are an abundant class of compounds that are widely used as versatile feedstocks to produce various chemicals including pharmaceuticals, and agrochemicals as well as materials. Here we report Ni-catalyzed reductive hydrolysis of nitriles to alcohols in the presence of molecular hydrogen. This conversion likely occurs in a domino reaction sequence that first involves the hydrogenation of nitrile to primary imine, then the hydrolysis of imine, and subsequent deamination to the aldehyde, which is finally hydrogenated to the desired alcohol. Crucial for this reductive hydrolysis process is the commercially available triphos-ligated Ni-complex that enables highly efficient and selective transformation of aromatic, heterocyclic, and aliphatic nitriles including fatty nitriles to prepare functionalized primary alcohols. Further, the synthetic applicability of this Ni-based protocol is presented for the selective conversion of nitrile to alcoholic group in structurally diverse and complex drug molecules as well as agrochemicals. The resulting products, alcohols are indispensable chemicals commonly used in organic synthesis and life sciences as well as material and energy technologies.

Synthesis of Functionalized Benzo[f]chromanes and Hydroxyalkyl Naphthols: Catalytic Coupling of Naphthols and Allylic Alcohols

AbstractCatalytic dearomatization of arenols is an uphill task that can serve as a powerful method to construct C−C bonds with unsaturated coupling partners. Herein, a simple and efficient strategy for coupling naphthols with allylic alcohols is reported. A single Ru(II) pincer catalyzed coupling of naphthols with primary allylic alcohols led to the formation of benzo(f)chromanes, whereas the use of secondary alcohols delivered the hydroxyalkyl naphthols. Broad substrate scope and good functional group tolerance are demonstrated. Notably, a high diastereoselectivity is attained on chromanes. Hydroxyalkyl naphthols are synthetically transformed into spiroethers, and dearomative bromination is achieved on chromanes. Mechanistic studies revealed the involvement of tandem reactions, a formal O−H bond activation of allylic alcohols by an active catalyst via amine‐amide metal‐ligand cooperation provided α‐β, unsaturated carbonyl intermediates, which further underwent 1,4 conjugate addition with dearomatized naphthols. One of the crucial intermediates, naphthyl radical, is elucidated by EPR studies and trapped using a radical scavenger. Liberated hydrogen and water molecules are the only byproducts in these transformations.

Molecular hydrogen reduces dermatitis-induced itch, diabetic itch and cholestatic itch by inhibiting spinal oxidative stress and synaptic plasticity via SIRT1-β-catenin pathway in mice

Molecular hydrogen reduces dermatitis-induced itch, diabetic itch and cholestatic itch by inhibiting spinal oxidative stress and synaptic plasticity via SIRT1-β-catenin pathway in mice

Therapeutic Potential of Hydrogen as a Radioprotective Agent for the Prevention of Radiation Dermatitis

Radiation dermatitis (RD) is a common side effect in patients receiving radiotherapy. Currently, clinical skincare approaches for acute RD vary widely among institutions and lack consensus. Hydrogen molecules, acting as radioprotective agents by selectively scavenging free radicals, have the potential to protect against RD. In this study, we demonstrate that hydrogen reduces double-strand breaks, mitochondrial depolarization, and inflammatory cytokines induced by irradiation damage in HaCaT cells. Furthermore, in vivo experiments reveal that exposing irradiated skin areas to a hydrogen gas environment alleviates RD. Assessment of skin appearance grade and histology staining revealed that direct transdermal application of hydrogen can prevent radiation-induced follicle damage, dermal thickening, and leukocyte infiltration, thereby reducing the severity of RD. In addition, hydrogen enhances the skin’s antioxidant capacity, leading to a reduction in the Bcl-2-associated X protein/B-cell lymphoma 2 (Bax/Bcl-2) ratio, the number of apoptotic cells, and the expression of pro-inflammatory cytokines. Our data demonstrate that hydrogen possesses antioxidant, anti-inflammatory, and anti-apoptotic properties, and could be a preventive strategy for RD.

Isolated spin polarized hydrogen atoms as targets for laser-induced polarized electron acceleration

High density Spin Polarized Hydrogen (SPH) atoms, which can be prepared using UV dissociation of hydro-halide molecules, can be attractive as potential targets for laser ionization/acceleration schemes aiming to create high energy and high current polarized electron beams. However, for these SPH targets to be of practical use, they have to be spatially isolated from the halide atoms which accompany hydrogen in the parent hydro-halide molecule. We show how the UV dissociation dynamics of hydro-halides and the dissociation geometry and timing can be combined to prepare a variety of isolated SPH targets aimed to accommodate laser acceleration schemes.

Low frequency quartz tuning fork as hydrogen sensor

The use of hydrogen as a sustainable energy source is pushing the development of innovative sensing strategies for the monitoring of H2 concentration during its production processes and transportation. In this work, we propose a custom quartz tuning fork (QTF) as sensor for the detection of high concentrations of hydrogen in air. The selectivity derives directly from values of molar mass and the viscosity of hydrogen molecules, significantly different from those of the other main constituents of air. Exciting the fundamental flexural mode of a commercially available 12.4 kHz-QTF, we demonstrated the linear dependence of its resonance frequency and quality factor on the H2 concentration, passing through their relationship with molar mass and the viscosity of the H2-air mixture. Monitoring the shift of the resonance frequency of the QTF, the H2-component in air can be estimated with a precision level of 0.74% and accuracy error of 1.82%. The same parameters resulted 0.40% and 4.29%, respectively, when Q values are evaluated. Finally, a beat-frequency approach was proposed to speed up the acquisition in few seconds, monitoring both resonance parameters of the QTF.

Electrochemical Oxidation of Biomass-Derived Wastewaters for Simultaneous H2 Production

As the world continues to search for new ways to support the growth of a sustainable energy future, biomass conversion emerges as a potential method to produce carbon-neutral biofuels and biochemicals. For example, hydrothermal liquefaction (HTL) can be used to convert biomass- and waste-derived feedstocks into bio-crudes, which then undergo catalytic upgrading with exogenous molecular hydrogen (H2) for biofuel production (gasoline, diesel, jet oil.). HTL also generates an aqueous phase (HTL-AP) that contains up to 5 wt.% of organic compounds that cannot be treated with traditional wastewater treatment technologies (e.g., anaerobic digestion). Instead, we propose to use the HTL-AP to in situ generate the H2 needed for biofuel production via the electrochemical oxidation (ECO) of HTL-AP.1 2 In this work, we evaluate how the HTL-AP composition of both organic and inorganic compounds as well as the applied potential affect the ECO activity, energy consumption, and electrode stability. Initially, our electrochemical experiments were performed in batch cells to understand the performance of anode and cathode for ECO and H2 generation in terms of onset potential, exchange current densities, and Tafel slopes. This was followed by a demonstration of ECO long-term stability in a continuous-flow electrolyzer. Our studies show that the presence of organic compounds decreases the current density at high potential region but increases at low potential region for some HTL-AP. The anode stability increased from 24 h to >3,000 h by optimizing the applied potential and the source of HTL-AP. However, the cathode performance and stability remained unaffected by the HTL-AP and potential. The resulting energy requirement for COD removal (kWh/kgCOD) of the optimized system is lower than that of the traditional wastewater treatment process. Furthermore, the energy requirement for H2 production (kWh/kgH2) is found to be almost half compared to the commercial electrolyzer. References (1) Andrews, E.; Lopez-Ruiz, J. A.; Egbert, J. D.; Koh, K.; Sanyal, U.; Song, M.; Li, D.; Karkamkar, A. J.; Derewinski, M. A.; Holladay, J. Performance of base and noble metals for electrocatalytic hydrogenation of bio-oil-derived oxygenated compounds. ACS sustainable chemistry & engineering 2020, 8 (11), 4407-4418. (2) Qiu, Y.; Lopez-Ruiz, J. A.; Zhu, G.; Engelhard, M. H.; Gutiérrez, O. Y.; Holladay, J. D. Electrocatalytic decarboxylation of carboxylic acids over RuO2 and Pt nanoparticles. Applied Catalysis B: Environmental 2022, 305, 121060. Figure 1

Strong-field nondipole approximation in laser-assisted thermal electron scattering

This study investigates the differential cross-section (DCS) of electrons scattered by a hydrogen molecule (H₂) under varying conditions, including temperature, momentum, laser intensity, and polarization. The objective was to understand how these parameters affect electron scattering and to compare the effects of linear and circular polarizations. Methodologically, theoretical model was developed using strong-field nondipole approximation with linear and circular polarized laser fields, examining DCS as a function of thermal electron temperature, momentum, and laser intensity. The study utilized a modified Volkov wave function model to account for thermal electron effects and analyzed DCS variations across different orbitals (n = 1, n = 2, and n = 3). Findings reveal that DCS increases with temperature due to enhanced electron oscillations, with higher orbitals (n = 3) showing greater DCS compared to lower orbitals (n = 1). Increased momentum results in decreased DCS, with higher orbitals exhibiting higher DCS values under circular polarization, contrary to linear polarization. Laser intensity decreases DCS for both polarizations, with circular polarization providing a narrower range of DCS values and generally higher DCS compared to linear polarization. This research further exploration of polarization effects on DCS in different atomic systems and extending studies to higher energy regions for a comprehensive understanding of electron scattering dynamics.

Doubly heavy tetraquark bound and resonant states

We calculate the energy spectrum of the S-wave doubly heavy tetraquark systems, including the QQ(′)q¯q¯, QQ(′)s¯q¯, and QQ(′)s¯s¯ (Q(′)=b, c and q=u, d) systems within the constituent quark model. We use the complex scaling method to obtain bound states and resonant states simultaneously, and the Gaussian expansion method to solve the complex-scaled four-body Schrödinger equation. With a novel definition of the root-mean-square radii, we are able to distinguish between meson molecules and compact tetraquark states. The compact tetraquarks are further classified into three different types with distinct spatial configurations: compact even tetraquarks, compact diquark-antidiquark tetraquarks, and compact diquark-centered tetraquarks. In the I(JP)=0(1+) QQq¯q¯ system, there exists the D*D molecular bound state with a binding energy of −14 MeV, which is the candidate for Tcc(3875)+. The shallow B¯*B¯ molecular bound state is the bottom analog of Tcc(3875)+. Moreover, we identify two resonant states near the D*D* and B¯*B¯* thresholds. In the JP=1+ bbq¯q¯(I=0) and bbs¯q¯ systems, we obtain deeply bound states with a compact diquark-centered tetraquark configuration and a dominant χ3¯c⊗3c component, along with resonant states with similar configurations as their radial excitations. These states are the QCD analog of the helium atom. We also obtain some other bound states and resonant states with “QCD hydrogen molecule” configurations. Moreover, we investigate the heavy quark mass dependence of the I(JP)=0(1+) QQq¯q¯ bound states. We strongly urge the experimental search for the predicted states. Published by the American Physical Society 2024

Feasibility of Li decorated C8 carbyne ring as a promising hydrogen storage media. DFT study

This study takes a unique approach by simulating the hydrogen storage properties of a carbyne C8-ring molecule decorated with lithium atoms on its outer surface. The simulations used the Density Functional Theory (DFT) formalism with the GGA-PBE functional in the Biovia Materials Studio Dmol3 modeling and simulation program. The results revealed that a maximum of 4 H2 molecules were physisorbed per Li atom, with an average binding energy of 0.22 eV/H2. This physisorption led to a gravimetric capacity of 7.25 wt.% and a volumetric capacity of 0.046 kg H2/L. The thermal stability and desorption temperature of LiC8-4H2 were determined by Molecular Dynamics calculations and the Van´t Hoff equation, showing that hydrogen molecules were easily desorbed at room temperature T= 300 K. These findings highlight the potential of Li-decorated carbyne as a promising material for hydrogen storage with applications in fuel cells.

The Use of Isotopic Exchange in Molecular Hydrogen to Study the Physicochemical Properties of Bimetallic Nanoparticles

The Use of Isotopic Exchange in Molecular Hydrogen to Study the Physicochemical Properties of Bimetallic Nanoparticles

Design, Synthesis, Magnetic Properties, and Hydrogen Evolution Reaction of a Butterfly-like Heterometallic Trinuclear [CuII2MnII] Cluster.

A novel heterometallic trinuclear cluster [CuII2MnII(cpdp)(NO3)2(Cl)] (1) has been designed and synthesized by employing a molecular library approach that uses CuCl2·2H2O and Mn(NO3)2·4H2O as inorganic metal salts and H3cpdp as a multifunctional organic scaffold (H3cpdp = N,N'-bis[2-carboxybenzomethyl]-N,N'-bis[2-pyridylmethyl]-1,3-diaminopropan-2-ol). This heterometallic cluster has emerged as an unusual ferromagnetic material and promising electrocatalyst for hydrogen evolution reaction (HER) in the domain of inorganic and materials chemistry. Crystal structure analysis establishes the structural arrangement of 1, revealing a butterfly-like topology with an unusual seven-coordinated Mn(II) center. Formation of this cluster is accomplished by a self-assembly process through functionalization of 1 with one μ2:η1:η1-nitrate and two μ2:η2:η1-benzoate groups via the CuII(μ2-NO3)CuII} and {CuII(μ2-O2CC6H5)MnII} linkages, respectively. Variable-temperature SQUID magnetometry revealed the coexistence of ferromagnetic and antiferromagnetic interactions in 1. The observed magnetic behavior in 1 is unexpected because of a large Cu-O-Mn angle with a value of 132.05°, indicating that the correlation between coupling constants and the structural parameters is a multifactor problem. This cluster shows excellent electrocatalytic performance for the HER attaining a current density of 10 mA/cm2 with a Tafel slope of 183 mV dec-1 at a 310 mV overpotential value. Essentially, cluster 1 shows exceptional electrochemical stability at ambient temperature, accompanied by minimal degradation of the current density as examined by chronoamperometric studies. Density functional theory calculations establish the mechanistic insight into the HER process, indicating that the CuII-OCO-MnII site is the active site for formation of molecular hydrogen.

Exploration of Hydrogen Storage Exhibited by Rh‐Decorated Pristine and Defective Graphenes: A First‐Principles Study

ABSTRACTWe utilized density functional theory (DFT) to ascertain the storage of hydrogen in Rh‐decorated pristine (PG) and defective graphenes, primarily graphitic‐N (GNG) and pyridinic‐N (PNG). The binding energy of a single Rh atom on PG, GNG, and PNG was found to be −1.87, −2.18, and −4.01 eV, respectively. PG exhibits a weak adsorption energy of hydrogen molecules (−0.06 eV/H2). On the other hand, Rh‐decorated pristine and defective graphenes show incredibly higher hydrogen adsorption energy. As per the latest guidelines of the U.S. Department of Energy (DOE), the Rh‐decorated GNG (Rh@GNG) is found to be the best hydrogen storage material out of the three systems investigated here. The single Rh atom‐decorated GNG adsorbs up to 4H2. Uniform decoration of graphene surfaces with Rh atoms is necessary to improve hydrogen storage performance. Both sides of GNG surfaces are decorated with 8Rh atoms, which can adsorb up to 24H2 molecules, with an average adsorption energy of −0.33 eV/H2. The mechanism of H2 adsorption on the host system has been explored based on DFT‐evaluated deformation of charge density, partial density of states (PDOS), and non‐covalent interaction (NCI) plots. For a better understanding of the adsorption process, the diffusion energy barrier of Rh metal is computed using the climbing image nudged elastic band (CI‐NEB) method, and the thermal stability has been evaluated through ab initio molecular dynamics (AIMD) simulations.

A multi-wavelength overview of the giant spiral UGC 2885

UGC 2885 ($z = 0.01935$) is one of the largest and most massive galaxies in the local Universe, yet it has an undisturbed spiral structure, which is unexpected for such an object and is not predicted by cosmological simulations. Understanding the detailed properties of extreme systems such as UGC 2885 can provide insight into the limits of scaling relations and the physical processes driving galaxy evolution. Our goal is to understand whether UGC 2885 has followed a similar evolutionary path as other high-mass galaxies by examining its place in the fundamental metallicity relation and on the star-forming main sequence. We present new observations of UGC 2885 with the Canada-France-Hawaii Telescope and the Institut de radioastronomie millimétrique 30 m telescope. We used these novel data to calculate metallicity and molecular hydrogen mass values, respectively. We estimated the stellar mass (M$_ star $) and star formation rate (SFR) based on mid-infrared observations with the Wide-field Infrared Survey Explorer. We find global metallicities $Z = 9.28$, 9.08, and 8.74 at the 25 kpc ellipsoid from the N2O2, R23, and O3N2 indices, respectively. This puts UGC 2885 at the high end of the galaxy metallicity distribution. We find a molecular hydrogen mass of M$_ $ M$_ odot $, a SFR of $1.63 odot $ yr$^ $, and a stellar mass of $4.83 $ M$_ odot $, which gives a star formation efficiency ($ SFR $) of $8.67 $ yr$^ $. This indicates that UGC 2885 has an extremely high molecular gas content compared to known samples of star-forming galaxies ($ times more) and a relatively low SFR for its current gas content. We conclude that UGC 2885 has gone through cycles of star formation periods, which increased its stellar mass and metallicity to its current state. The mechanisms that are fuelling the current molecular gas reservoir and keeping the galaxy from producing stars remain uncertain. We discuss the possibility that a molecular bar is quenching star-forming activity.

Control of hydrogen concentrations by microbial sulfate reduction in two contrasting anoxic coastal sediments.

Molecular hydrogen is produced by the fermentation of organic matter and consumed by organisms including hydrogenotrophic methanogens and sulfate reducers in anoxic marine sediment. The thermodynamic feasibility of these metabolisms depends strongly on organic matter reactivity and hydrogen concentrations; low organic matter reactivity and high hydrogen concentrations can inhibit fermentation so when organic matter is poor, fermenters might form syntrophies with methanogens and/or sulfate reducers who alleviate thermodynamic stress by keeping hydrogen concentrations low and tightly controlled. However, it is unclear how these metabolisms effect porewater hydrogen concentrations in natural marine sediments of different organic matter reactivities. We measured aqueous concentrations of hydrogen, sulfate, methane, dissolved inorganic carbon, and sulfide with high-depth-resolution and 16S rRNA gene assays in sediment cores with low carbon reactivity in White Oak River (WOR) estuary, North Carolina, and those with high carbon reactivity in Cape Lookout Bight (CLB), North Carolina. We calculated the Gibbs energies of sulfate reduction and hydrogenotrophic methanogenesis. Hydrogen concentrations were significantly higher in the sulfate reduction zone at CLB than WOR (mean: 0.716 vs. 0.437 nM H2) with highly contrasting hydrogen profiles. At WOR, hydrogen was extremely low and invariant (range: 0.41-0.52 nM H2) in the upper 15 cm. Deeper than 15 cm, hydrogen became more variable (range: 0.312-2.56 nM H2) and increased until methane production began at ~30 cm. At CLB, hydrogen was highly variable in the upper 15 cm (range: 0.08-2.18 nM H2). Ratios of inorganic carbon production to sulfate consumption show AOM drives sulfate reduction in WOR while degradation of organics drive sulfate reduction in CLB. We conclude more reactive organic matter increases hydrogen concentrations and their variability in anoxic marine sediments. In our AOM-dominated site, WOR, sulfate reducers have tight control on hydrogen via consortia with fermenters which leads to the lower observed variance due to interspecies hydrogen transfer. After sulfate depletion, hydrogen accumulates and becomes variable, supporting methanogenesis. This suggests that CLB's more reactive organic matter allows fermentation to occur without tight metabolic coupling of fermenters to sulfate reducers, resulting in high and variable porewater hydrogen concentrations that prevent AOM from occurring through reverse hydrogenotrophic methanogenesis.

Light-driven Lytic Polysaccharide Monooxygenase Catalysis Mediated by Type I Photosensitizers.

The use of light as abundant, renewable, and clean energy source to boost lytic polysaccharide monooxygenase (LPMO) reactions represents an exciting and yet under-explored opportunity. Herein we demonstrated that photosensitizers, commonly used in photodynamic therapy, which act through the photocatalytic Type I mechanism can drive the oxidation of PASC by LPMOs, whereas Type II photosensitizers are not capable of promoting the LPMO activity. We analyzed Type I and Type II photosensitizers (methylene blue and tetraiodide salt of meso-tetrakis-(4-N-methylpyridyl) porphyrin, respectively) and demonstrated that, even without an addition of external reductant, Type I was capable of boosting Thermothelomyces thermophila MtLPMO9A activity in the presence of light. We also evaluated the photobiosystem in the presence and/or absence of molecular oxygen (O2) and hydrogen peroxide (H2O2), and investigated the role of superoxide radical in the methylene blue fueled reactions. Furthermore, we demonstrated that sodium bisulfite (NaHSO3), a chemical scavenger of H2O2, acts by safeguarding the enzyme from oxidative damage caused by accumulation of H2O2 early in photosensitizer-driven LPMO reactions. Finally, the results of the present work demonstrated that light-driven LPMO reactions mediated photodynamic therapy (PDT) Type I photosensitizers, which also includes molecules such as curcumin and riboflavin, is a general phenomenon.

Assessing many-body methods on the potential energy surface of the (H2)2 hydrogen dimer.

The anisotropic potential energy surface of the (H2)2 dimer represents a challenging problem for many-body methods. Here, we determine the potential energy curves of five different dimer configurations (T, Z, X, H, and L) using the lattice regularized diffusion Monte Carlo method and a number of approximate functionals within density functional theory (DFT), including advanced orbital-dependent functionals based on the random phase approximation (RPA). We assess their performance in describing the potential wells, bond distances, and relative energies. The repulsive potential wall is studied by looking at the relative stability of the different dimer configurations as a function of an applied force acting along the intermolecular axis. It is shown that most functionals within DFT break down at finite compression, even those that give an accurate description around the potential well minima. Only by including exchange within RPA, a qualitatively correct description along the entire potential energy curve is obtained. Finally, we discuss these results in the context of solid molecular hydrogen at finite pressures.

Adsorption of molecular hydrogen (H2) on a fullerene (C60) surface: insights from density functional theory and molecular dynamics simulation.

Understanding the adsorption behavior of molecular hydrogen (H2) on solid surfaces is essential for a variety of technological applications, including hydrogen storage and catalysis. We examined the adsorption of H2 (∼2800 configurations) molecules on the surface of fullerene (C60) using a combined approach of density functional theory (DFT) and molecular dynamics (MD) simulations with an improved Lennard-Jones (ILJ) potential force field. First, we determined the adsorption energies and geometries of H2 on the C60 surface using DFT calculations. Calculations of the electronic structure help elucidate underlying mechanisms administrating the adsorption process by revealing how H2 molecules interact with the C60 surface. In addition, molecular dynamics simulations were performed to examine the dynamic behavior of H2 molecules on the C60 surface. We accurately depicted the intermolecular interactions between H2 and C60, as well as the collective behavior of adsorbed H2 molecules, using an ILJ potential force field. Our findings indicate that H2 molecules exhibit robust physisorption on the C60 surface, forming stable adsorption structures with favorable adsorption energies. Calculated adsorption energies and binding sites are useful for designing efficient hydrogen storage materials and comprehending the nature of hydrogen's interactions with carbon-based nanostructures. This research provides a comprehensive understanding of H2 adsorption on the C60 surface by combining the theoretical framework of DFT calculations with the dynamical perspective of MD simulations. The outcomes of the present research provide new insights into the fields of hydrogen storage and carbon-based nanomaterials, facilitating the development of efficient hydrogen storage systems and advancing the use of molecular hydrogen in a variety of applications.