Gravimetric Capacity Research Articles

Development of solid-state hybrid capacitor using carbon nanotube film as current collector

Structural energy-storage devices are receiving considerable attention because they can simultaneously store electrical energy and provide structural support, thereby offering high volumetric and gravimetric capacities. Although carbon fiber–based materials have been the most popular choice for current collectors, their conductivity and specific surface area are relatively low; this limits the ability to load other active materials on to the current collector. Carbon nanotube (CNT) fiber is a promising alternative for lightweight structural materials because it has a density of less than 1 g cm−3 as well as high strength and electrical conductivity. In this study, we produced a light, strong, and porous CNT film (CNTF) via direct spinning for use as a current collector. The CNTF exhibited a high specific strength compared with Al foil. We also created an activated carbon–lithium titanium oxide hybrid capacitor with the CNTF current collector, which achieved a capacity similar to that of a capacitor having an Al current collector. Furthermore, a planar pouch cell created using a solid polymer electrolyte achieved a capacity of 74.1 mAh g−1, which is comparable to that of coin cells. Thus, our findings highlight the feasibility of CNTF as a material for current collectors and provide a foundation to develop manufacturing processes for structural batteries.

Computational study to investigate effectiveness of titanium substitution in CaFeH3 perovskite-type hydride: An approach towards advanced hydrogen storage system

In recent years, there has been increased interest in hydrogen storage due to the numerous advantages hydrogen offers as an energy source. This study explores the structural, hydrogen storage, electronic, elastic, mechanical, and optical properties of Ca1-xTixFeH3 through DFT. After Ti substitution in the host material, structure phase transformation occurs: cubic → pseudo-cubic → cubic. Study compounds are thermodynamically stable and experimentally synthesizable according to the calculated negative formation energies. Gravimetric hydrogen storage capacities for different concentrations of Ti (x = 0, 0.11, 0.33, 0.55, 1) were calculated as 2.963, 2.938, 2.843, and 2.753 wt%, respectively. The investigation focuses on understanding the material's BS, Fermi level, and DOS, elucidating its metallic characteristics, and non-zero DOS at the Fermi level contributing to electrical and thermal conductivity. Elemental partial density of states reveals hybridization effects with Ti doping, affecting the valence band's atomic contributions. Using cubic symmetry, C11, C12, and C14 elastic constants were used to describe mechanical characteristics, and the Born criteria were met. Thus, mechanical stability was demonstrated for these compounds. Optical analyses exhibit changes concerning Ti concentrations and energy levels, including absorption spectra, conductivity, reflectivity, dielectric function, refractive index, energy loss function, and extinction coefficient. These findings shed light on the material's response to incident radiation and potential applications in hydrogen storage and optoelectronic devices.

Ultrathin Two-Dimensional Ordered Porous Carbon Host with Atomically Dispersed Electrocatalytic Sites toward High Volumetric Energy Lithium-Sulfur Battery

Despite multimodal approaches to increase the gravimetric capacity of lithium-sulfur (Li-S) batteries over the years, strategies on achieving high volumetric capacity (Qv) at close to practical cell operating conditions with high areal sulfur loading and low electrolyte-to-sulfur (E/S) ratio are still lacking. Here, we report that a synergistic effect of a carbonaceous framework with precisely-controlled porous structure/dimension and highly-active, surface-mediated electrocatalysis by a ruthenium (Ru) single-atom electrocatalyst (SAC) composed of N2RuCl2 achieves high Qv in Li-S batteries. Two-dimensional (2D) and hierarchically ordered porous structures of polymer interfacial self-assembly derived N-doped carbon nanosheets (NCNS) realize a highly-packed sulfur cathode with outstanding Li+ ion diffusivity and electrode stability, which have been considered as main impediments to achieving high Qv in a dense sulfur cathode. Moreover, homogeneous incorporation of N2RuCl2 SAC which has novel Ru coordination environment with two N and Cl atoms on the surface of NCNS remarkably accelerated the reaction kinetics of Li-S electrochemistry and achieved high Qv even at high sulfur loading (5.0 mg cm−2), extremely low E/S ratio (4.5 μL mg−1), and low electrode porosity (50 %).

Nb2C and Nb2CO2 MXenes as Anodes in Li-Ion Batteries: A Comparative Study by First-Principles Calculations.

The new generation of Li-ion batteries is based on integrating 2D materials into the electrodes to increase the energy density while reducing the charging time and size. The two-dimensional transition metal carbide or nitride (MXene) materials offer ideal electronic properties, such as metallic behavior, low energy barriers for Li-ion diffusion, and structural stability. This study focuses on Nb2C and Nb2CO2 MXenes, which have shown promising Li-storage capacity, especially the oxidized phase. By using density functional theory (DFT) and thermodynamic criteria, we studied the Li intercalation process in both MXenes. The results show that the Li intercalation process in the oxidized phase is more stable. Also, the Li diffusion barriers are 35 and 250 meV for the bare and oxidized phase, due to the strong interaction between Li ions and O functional groups. Nb2C and Nb2CO2 MXenes deliver a maximum gravimetric theoretical capacity of 275 and 233.26 mA h/g, respectively, with a stable performance.

Machine learning insights into prediction of H2 gravimetric capacity in Mg-based pure metal alloys

Hydrogen is emerging as a crucial clean energy carrier, but storage challenges remain. Magnesium has the highest hydrogen storage capacity among metals, yet its high thermodynamic stability, desorption temperature, and slow reaction rates hinder practical use. Identifying suitable metal alloys for magnesium remains challenging. This study employs ML-framework with 13 inputs to predict H2 storage and release capacity (2 outputs) in Mg-based alloys, with database comprises 792 storage and 279 release observations. Linear-models initially performed poorly, leading to the development of nonlinear models such as tree ensembles, kernel based methods, and neural networks. After hyperparameter tuning with 5-fold cross-validation, an ANN with Bayesian regularization achieved higher accuracy in predicting hydrogen gravimetric capacity (R2 = 0.86 for storage, R2 = 0.93 for release for test data). With this model, post-analysis revels key-factors influencing hydrogen uptake are particle size, Mg composition, and pressure, while temperature and time significantly affect hydrogen release. Finally, this study identifies operating ranges for these factors, providing insights for improving/accelerating Mg based hydrogen storage materials development.

‘Jelly to Joule’: Direct laser writing of sustainable jellyfish-based ‘graphenic silicon’ anodes for environmentally remediating high-performance lithium-ion batteries

The ramifications of global climate change and resource scarcities have made it imperative to re-examine the definition of sustainable energy-storage systems. It is crucial to recognize that not all renewable resources are inherently sustainable, and their full impact on the environment must be assessed. With the proliferation of invasive jellyfish species wreaking havoc on marine ecosystems and economies worldwide, utilizing overabundant jellyfish as a carbon source presents an opportunity to create energy-storage systems that are both financially beneficial and environmentally remediating. Accordingly, a comprehensive approach to sustainability also requires eco-friendly solutions throughout the entire lifecycle, from material sourcing to battery production, without compromising high-performance requirements. Currently, most electrode syntheses for lithium-ion batteries (LIBs) employed are energy-intensive, multiple-steps, complex, and additive-heavy. In response, this work pioneers the straightforward use of low-energy laser irradiation of a jellyfish biomass/silicon nanoparticle blend to encapsulate the silicon nanoparticles in-situ within the as-forming conductive carbonized matrix, creating sustainable and additive-free composite anodes. The self-standing anode is directly synthesized under ambient conditions and requires no post-processing. Here, a laser-synthesized conductive three-dimensional porous carbon/silicon composite anode from raw jellyfish biomass for LIBs is presented, displaying outstanding cyclic stability (>1000 cycles), excellent capacity retention (>50% retention after 1000 cycles), exceptional coulombic efficiency (>99%), superb reversible gravimetric capacity (>2000 mAh/g), and high rate performance capability (>1.6 A/g), paving a new path to future sustainable energy production.

Surface oxidation of α-Ni(OH)2 nanowires to boost energy storage capability for supercapacitors

Nickel hydroxide is a remarkable battery-like material for supercapacitors. However, it often suffers from low actual capacity and inferior cyclic performance. Herein, we introduce a surface oxidation route to prepare coaxial α-nickel hydroxide@nickel oxide nanowires (α-NHO@NO NWs) from α-nickel hydroxide nanowires (α-NHO NWs) obtained by hydrothermal synthesis. The α-NHO@NO NWs have a large specific surface of 85.4 m2 g−1 with hierarchical mesopores. Compared to α-NHO NWs, the energy storage capacity of α-NHO@NO NWs is significantly enhanced. In a 3-electrode system, the α-NHO@NiO NWs delivered 551.8 C g−1 at 0.25 A g−1. In addition, an assembled α-NHO@NO//AC hybrid supercapacitor (HSC) provided a solid gravimetric capacity of 95.6 F g−1 at 0.5 A g−1, exceptional rate capability, and robust cyclic performance (80.4 % retention after 15,000 cycles). The α-NHO@NO//AC device supplied 34.0 Wh kg−1 at 400 W kg−1 and 20.1 Wh kg−1 at 8000 W kg−1. In addition, a homemade α-NHO@NO//AC device successfully powered a micro-fan, demonstrating its potential for real-world applications. The outstanding charge storage capability of α-NHO@NO NWs can be attributed to their unique coaxial nanowire-like structure, large specific surface, and hierarchical mesopores.

Single-crystal TiNb2O7 materials via sustainable synthesis for fast-charging lithium-ion battery anodes

TiNb2O7 (TNO) has emerged as a promising fast-charging anode for lithium-ion batteries (LIBs). However, research on TNO anode materials has been mostly restricted to synthesis of polycrystalline with limited associated mechanistic studies. Herein, we report a novel scalable aqueous synthesis method yielding sub-micron size single-crystal TNO particles following calcination that enables fast-charging anode fabrication. The sustainable co-precipitation process yields amorphous intermediate hydroxides which upon thermal conversion induced crystallization form single crystals. The obtained TNO monocrystalline anode material under 900 °C calcination (TNO-900C) delivers a high gravimetric capacity (279 mAh/g at 1st cycle) and a high volumetric capacity (351.7 mAh/cm3 at the initial cycle) at 0.5C rate. Additionally, the TNO anode delivers a remarkable capacity of 223 mAh/g at 5C and a high retention of 81.4 % after 200 cycles. In addition, TNO-900C illustrates outstanding fast-charging performance with a reversible capacity of 200 mAh/g at 10C. The intercalation mechanism and diffusion behavior of the monocrystalline TNO anodes are elucidated by electrochemical kinetic analysis (GITT, CV, and EIS). The remarkable fast charging Li-ion storage performance can be attributed to a high Li+ diffusion coefficient (1.37 × 10−13 cm2/s), low polarization, and high structural stability.

Computational exploration of high-capacity hydrogen storage in alkali metal-decorated MgB2 material

In this study, a novel substrate complex is developed by integrating alkali metals such as Li/Na/K onto magnesium diboride (MgB2). The research involves comprehensive density functional theory (DFT) to analyze the complex optimized structures, thermodynamic characteristics, and H2 storage capabilities. The results underscore a subtle charge transfer from Li/Na/K to the pristine MgB2 monolayer, augmenting its electropositive characteristics. This attribute proves particularly advantageous for H2 storage, as it enhances the electrostatic interactions between the complex and hydrogen (H2) molecules. The structure of Li/Na/K-decorated MgB2 with various numbers of attached H2 molecules is also explored. The maximum H2 adsorption is observed with nine H2 molecules for Li (n = 9H2) and eight H2 molecules for both Na and K (n = 8H2). The adsorption energies for these configurations fall within the range of −0.24 to −0.21 eV for Li, −0.22 to −0.20 eV for Na, and −0.25 to −0.20 eV for K. Notably, gravimetric capacities of 14.6 wt%, 23.37 wt%, and 18.94 wt% are attained for Li, Na, and K-decorated MgB2, respectively. These values demonstrate a significant surpassing of the U–S Department of Energy (DOE) target of 5.5 wt%. This groundbreaking material has the potential to play a crucial role in promoting efficient and sustainable solutions for H2 storage, meeting the increasing need for clean energy technologies.

A novel modeling approach for sulfurized polyacrylonitrile (SPAN) electrodes in Li metal batteries

Li-sulfur batteries represent a promising class of next-generation batteries with high theoretical gravimetric capacity. Moreover, the absence of scarce elements such as nickel or cobalt makes them a sustainable alternative to Li-ion batteries. However, it is well known that the main problem of Li-sulfur batteries is the so-called polysulfide shuttle, which leads to self-discharge, capacity fading and low coulombic efficiency. In recent years, several mitigation strategies have been developed for Li-sulfur batteries to reduce the polysulfide shuttle effect. One promising approach is to covalently bond the sulfur to a polymer backbone. A well-known class of materials is sulfurized poly(acrylonitrile) (SPAN), for which long cycle life and high specific capacities have been reported. In this work, we present a novel continuum model for SPAN electrodes and demonstrate its application in Li-SPAN batteries. Within our simulation framework we include both red/ox reactions of covalently sulfur on PAN as well as transport and reactions of polysulfides in the solution. By combining simulations and experimental data we analyze the discharge mechanism and provide guidelines for electrode design.

Fabrication and electrical characterization of carbon coating on a quartz wafer treated with nitrogen ion implantation

This article details the research within the I4Bags project, demonstrating the versatility of low-energy ion implantation protocols as a means to selectively alter the electronic, electrochemical, and electrical properties of thin-film semiconductor batteries. Major goals include increasing gravimetric capacity and improving stability. The current research focuses on the quantitative and qualitative analysis of graphite cathodes, which are then subjected to low-energy ion implantation to transform the solid electrolyte interfacial boundary. The process begins with the formation of carbon coatings by magnetron sputtering on quartz plates, followed by the implantation of nitrogen ions. In this paper, the procedure for obtaining carbon coatings and the application of low energy ion implantation will be presented. These will be verified based on two-dimensional surface resistance maps, which are analyzed in terms of the thickness of the deposited carbon and the changes in electrical structure caused by nitrogen ion implantation.

Electronic, elastic, and thermodynamic properties of complex hydrides XAlSiH (X = Sr, Ca, and Ba) intended for hydrogen storage: an ab-initio study

The mechanical and thermodynamic properties of polyanionic hydrides XAlSiH (X = Sr, Ca, and Ba) were evaluated using density functional theory (DFT). The thermal parameters of XAlSiH hydrides, such as the Grüneisen parameter γ, heat capacity, and thermal expansion coefficient, were computed for the first time. The quasi-harmonic Debye model was used to determine these parameters over a range of pressures (0–40 GPa) and temperatures (0–1000 K). The gravimetric hydrogen storage capacities for BaAlSiH, SrAlSiH, and CaAlSiH were found to be 0.52%, 0.71%, and 1.05%, respectively. The hydrogen desorption temperatures for these compounds were also simulated at 748.90 K, 311.57 K, and 685.40 K. Furthermore, semiconducting behavior with an indirect bandgap value between 0.2 and 0.7 eV was exhibited by these compounds using the GGA and LDA approximation, and between 0.7 and 1.2 eV using the mBJ-GGA and mBJ-LDA approximation. Accurate elastic constants for single crystals were obtained from the calculated stress–strain relationships. The elastic constants for the XAlSiH compounds were significantly higher than those for other hydrides. The [001] direction was more compressible than the [100] direction in the hexagonal structure of XAlSiH. A lower bulk modulus than metallic hydrides was exhibited by these materials, indicating that XAlSiH compounds (X = Sr, Ca, and Ba) were highly compressible. The melting temperature for CaAlSiH was higher than that for SrAlSiH and BaAlSiH. Consequently, the decomposition temperature for XAlSiH (X = Sr and Ba) at which hydrogen was released from a fuel cell was lower than that for CaAlSiH. The bonding behavior of CaAlSiH was more directional than that of SrAlSiH and BaAlSiH. Brittle materials were XAlSiH (X = Sr, Ca, and Ba). Our PBE calculations yield linear compressibility and orientation-dependent Young’s modulus. Materials composed of hexagonal XAlSiH (where X represents Sr, Ca, or Ba elements) exhibit anisotropy in Young’s modulus but isotropy in bulk modulus.

A density functional theory study of hydrogen storage on Ni and Pd doped hetero GeC nanotubes

AbstractUsing ab‐initio DFT based simulations, the hydrogen storage capacity of transition metal (TM = Ni, Pd) decorated doped germanium carbide nanotubes (GeCNTs) with heteroatoms (B, N, Ga, and As) has been examined. The study reveals that each Ni atom bonded on GeCB, GeCN, GeCGa, and GeCAs can attach at the most of 3H2, 2H2, 4H2, and 5H2 molecules with an average binding energy of −.36, −.40, −.32, and −.37 eV/H2, respectively. When doped GeCNTs are fully decorated with Ni atoms, their gravimetric hydrogen storage capacities are around 4.05, 2.73, 5.38, and 6.57 wt%, respectively. The desorption temperature of the systems is 460, 511, 404, and 473 K, respectively. When doped GeCNTs are fully decorated with Pd atoms, their gravimetric hydrogen storage capacities are around 2.07, 3.07, 4.05, and 3.07 wt%, respectively. These findings demonstrate that doped‐GeC adorned with Pd does not satisfy US DOE hydrogen storage requirements. The molecular dynamic (MD) calculations are utilized to examine the stability of the considered structures. The results demonstrate that Ni‐adorned GeCAs are a suitable material for hydrogen storage, which will motivate scientists to fabricate GeCAs‐based fuel cell devices.

Investigation for the hydrogen storage properties of XCrH3 (X=Na, K) and KYH3(Y[dbnd]Mo, W) perovskite type hydrides based on first-principles

Perovskite type hydrides have emerged as a focal point in hydrogen storage applications as potential candidates in recent years. However, the currently synthesized perovskite hydrogen storage materials suffer from high hydrogen desorption temperatures and unstable reactions. To identify promising perovskite hydrogen storage materials, this study explores the hydrogen storage properties of XCrH3 (X = Na, K) and KYH3 (YMo, W) based on first-principles (FPs) calculations. The results indicate that NaCrH3 and KCrH3 exhibit half-metallic properties, while KMoH3 and KWH3 are metallic materials with high hydrogen storage safety. Mechanical property analysis reveals that NaCrH3 exhibits the highest hardness, indicating better stability for hydrogen storage. Thermodynamic analysis shows that KCrH3 has a lower hydrogen desorption temperature than the other three compounds, with NaCrH3 having the second-lowest. The gravimetric hydrogen storage capacities of NaCrH3, KCrH3, KMoH3, and KWH3 are 3.85 wt%, 3.21 wt%, 2.19 wt%, and 1.34 wt%, respectively. Overall, NaCrH3 demonstrates superior gravimetric hydrogen storage capacity, stability, and safety, making it a promising candidate for new perovskite type hydrogen storage materials.

Borophene/graphene heterostructure for effective hydrogen storage with facile dehydrogenation

A theoretical investigation of the hydrogen adsorption on a β12-borophene monolayer and a β12-borophene/graphene bilayer heterostructure is performed to tailor the substrate properties via functionalization to increase its hydrogen (H2) physisorption strength and enhance its gravimetric capacity. The results using the density-functional theory show that the H2 adsorption energy significantly increases as the substrate changes from monolayer to bilayer heterostructure. This enhancement in H2 adsorption energy is attributed to the synergetic effects of the interlayer interaction in the heterostructure via analysis of the chemical bonding. The lithium decoration of the bilayer heterostructure has indeed increased both the H2 adsorption energy and gravimetric capacity. Further enhancement of these latter attributes is shown to be plausible to achieve through the application of an electric field normal to the surface and directed upward toward the molecules. The thermodynamic analysis based on the Langmuir adsorption model finds that the high storage capacity should be maintained high with an effective gravimetric capacity of 13.64 wt% at ambient conditions. Our findings demonstrated that the Li-decorated β12-borophene/graphene bilayer heterostructure should be a promising candidate for efficient hydrogen storage applications.

Investigation of the effect of load weight on the discharge capacity of lithium–O2 batteries using carbon-paper–based electrodes

We prepared carbon electrodes with nearly uniform thickness and varying loading weights using carbon paper (CP) as a support material and current collector for single-walled carbon nanotubes (SWCNTs). These electrodes were used as the positive electrode in a lithium–O2 battery, tested at a lower voltage limit of 2.4 V with a fixed current of 0.26 mA/cm2 (0.5 mA). Results demonstrated that the discharge gravimetric capacity (capacity normalized per weight of SWCNTs) did not change significantly for loading weights ≥0.42 mg/cm2. However, for loading weights <0.42 mg/cm2, the discharge gravimetric capacity exhibited an inverse correlation with weight. Analysis of the prepared electrodes revealed that at very low SWCNT loading weights, the sheets of SWCNTs became extremely thin, leading to occasional tears. Nonetheless, these structural changes had no significant impact on the specific surface area or contact resistance. Further analysis of the post-test electrodes using scanning electron microscopy and X-ray diffraction, along with considerations of the carbon paper's surface area as a percentage of the total electrode surface, led to the conclusion that at low loading weights, CP actively contributes to the discharge process and serves as a deposition site for Li2O2. Consequently, when the weight of the active material falls below a certain threshold, there is a risk of misperception, potentially leading to an overestimation of the discharge capacity.

Hydrogen Adsorption on Type-5 Penta-MgN8 Sheet, Nanotube, and 3D Porous Structure.

Motivated by the recent report on penta-MgN8 sheet [Mater. Today Phys. 2023, 38, 101259] that is the first realization of type-5 pentagonal 2D tessellation with exposed regularly distributed Mg ions, we carried out density functional theory studies on the interactions of H2 molecules with 1D penta-nanotube, 2D penta-sheet, and 3D porous structures based on penta-MgN8. We found that when the penta-MgN8 sheet is assembled to a 3D porous structure or curved to a nanotube, the bandgap increases from 1.18 to 1.35 and 1.88 eV, and the resulting derivatives are stable dynamically. When H2 molecules are introduced, the nanotube behaves best in adsorption, where each Mg ion can adsorb three H2 molecules: two on the outer surface and one on the inner surface. The curved geometry of the nanotube makes the Mg ion on the outer surface more exposed as compared with the situations of the 2D sheet and 3D porous structure, resulting in stronger adsorptions to H2. The gravimetric capacity (volumetric capacity) is 4.25 wt % (63 g/L) and 4.25 wt % (65 g/L) for the studied penta-sheet and penta-nanotube, and the corresponding desorption temperature is 115 and 162 K at 1 atm pressure, respectively, while for the 3D porous structure, the adsorption performance is poor due to the limited space and the less curvature, leading to strong steric hindrance and less exposed configuration for Mg ions. Moreover, the effects of temperature and pressure on adsorption are also discussed.

Thickness Variation of Conductive Polymer Coatings on Si Anodes for the Improved Cycling Stability in Full Pouch Cells.

Si-dominant anodes for Li-ion batteries provide very high gravimetric and volumetric capacity but suffer from low cycling stability due to an unstable solid electrolyte interphase (SEI). In this work, we improved the cycling performance of Si/NCM pouch cells by coating the Si anodes with the conductive polymer poly(3,4-ethylenedioxythiophene) (PEDOT) prior to cell assembly via an electropolymerization process. The thicknesses of the PEDOT coatings could be adjusted by a facile process parameter variation. Glow-discharge optical emission spectroscopy was used to determine the coating thicknesses on the electrodes prior to the cell assembly. During electrochemical testing, improvements were observed closely linked to the PEDOT coating thickness. Specifically, thinner PEDOT coatings exhibited a higher capacity retention and lower internal resistance in the corresponding pouch cells. For the thinnest coatings, the cell lifetime was 18% higher compared to that of uncoated Si anodes. Postmortem analyses via X-ray photoelectron spectroscopy and cross-sectional scanning electron microscopy revealed a better-maintained microstructure and a chemically different SEI for the PEDOT-coated anodes.

Carbons‐to‐SiOx Contact Ratio for Faster Graphite/SiOx Electrode Formulation Optimization

AbstractThe optimization of composite electrodes based on a silicon/graphite mixture is essential for battery performance, but is complex due to the multiplicity of parameters that come into play. In this direction, we propose to adjust the amount of surface area developed by all the graphitic carbons, including the conductive additive to that of the silicon phase. This concept, introduced here as graphite and carbon‐to‐silicon contact ratio, is based on the importance of contacts on the mechanical, electrical and electrochemical properties of composite electrodes. The validity of this new formulation parameter is studied here for SiOx/Graphite composite electrodes, which differ in the proportions of two types of graphite (spherical or platelet form) and for different types of conductive additives (carbon black and carbon nanotubes). An optimal contact ratio is determined, allowing at the same time the best gravimetric and volumetric capacities, the best cyclability, and the best power performance.

High capacity hydrogen storage structure based on a two-dimensional material (Ga2C6) with strong adsorption properties

The use of solid-state devices is a promising approach to address the current technological requirements for sustainable clean energy applications. Within this context, it has become apparent that density functional theory (DFT) has emerged as a powerful tool to study intrinsic electronic characteristics and shows great potential to lead the way to novel materials exploration. Here, we have investigated H2 adsorption on Ga2C6 monolayer, a prospective model for the storage of H2 molecule because of its structural stability. The hydrogen molecules favor being adsorbed at the carbon hexagon center with a binding energy of 0.39 eV. The thermodynamic stability of the Ga2C6 monolayer upon adsorption of 22H2 molecules was evaluated at room temperature using ab-initio molecular dynamics (AIMD) simulations. It is found from the electronic structure analysis that the semiconducting Ga2C6 sheet maintain its behavior after 22H2 molecules were adsorbed. Owing to the small activation energy of about 0.0198 eV, the process of H2 molecule migration at the surface easy proceeds. This investigation demonstrates a strong (GC) gravimetric capacity around 9.65 wt%, and a desorption temperature (TD) around 213.68 K. The above findings imply that the Ga2C6 monolayer may serve as a suitable medium for hydrogen adsorption.