Gibbs Free Energy Of Adsorption Research Articles

Boosting urea-assisted water splitting over P-MoO2@CoNiP through Mo leaching/reabsorption coupling CoNiP reconstruction

Combining the urea oxidation reaction (UOR) with the hydrogen evolution reaction (HER) is an effective technology for energy-saving hydrogen production. Herein, a bifunctional electrocatalyst with CoNiP nanosheet coating on P-doped MoO2 nanorods (P-MoO2@CoNiP) is obtained via a two-step hydrothermal followed a phosphorization process. The catalyst demonstrates exceptional alkaline HER performance due to the formation of MoO2 and the dissolution/absorption of Mo. Meanwhile, the inclusion of Co and P in the P-MoO2@CoNiP catalyst facilitated the formation of NiOOH, enhancing UOR performance. Density functional theory calculations reveal that the hydrogen adsorption Gibbs free energy (ΔGH*) of P-MoO2@CoNiP is closer to 0 eV than CoNiP, favoring the HER. The catalyst only needs −0.08 and 1.38 V to reach 100 mA cm−2 for catalyzing the HER and UOR, respectively. The full urea electrolysis system driven by P-MoO2@CoNiP requires 1.51 V to achieve 100 mA cm−2, 120 mV lower than the traditional water electrolysis.

Structure-activity correlation for new phosphorylated quaternary ammonium salts: To antimicrobial activity via self-organization

The impact of the hydrocarbon tail length on the physicochemical properties of N-((diisopropoxyphosphoryl)methyl)-N,N-dimethyl-N-alkylammonium bromides (CnPN+Br-, where n = 10, 12, 14, 16, 18) was studied through surface tension, electrical conductivity, and spectral characteristics of hydrophobic probes (Orange OT, pyrene) measurements. In homologous series, the values of the critical micelle concentration (cmс) decrease and reach the micromolar range for hexadecyl and octadecyl derivatives. Surface tension isotherms were used to determine the maximum surface excess (Γmax), the minimum area per surfactant molecule at the air/water interface (Amin), and the Gibbs free energy of micelle formation (∆Gmic) and adsorption (∆Gad). Thermodynamic parameters (ΔGmic, ΔHmic, ΔSmic) and counterion binding degree values (β) were calculated from the temperature dependences of specific electrical conductivity on the CnPN+Br- concentration. It was established that micellization is a spontaneous and entropy-driven process. Additionally, aggregation numbers of CnPN+Br- were obtained from steady-state fluorescence quenching and dye solubilization techniques. It was established that the investigated cationic surfactants exhibit membranotropic activity against gram-positive bacteria Staphylococcus aureus, caused by depolarization of bacterial cytoplasmic membrane.

Correlating Nitrate Adsorption with the Local Environments of FeCoNiCuZn High-Entropy Alloy Catalysts Using Machine Learning.

The electrocatalytic nitrate reduction to ammonia holds significant values for water remediations and energy applications, which quests for the development of highly effective catalysts with considerable stability and selectivity. Recently, high-entropy alloys (HEAs) are attracting growing attention for electrocatalytic processes. Nonetheless, studies of HEA-based nitrate reduction to ammonia are still at the early stage, and it remains unclear how the HEA compositions affect the adsorption and activation of the reaction intermediates. Herein, high-throughput density functional theory (DFT) calculations were integrated with machine learning to investigate the dependence of nitrate adsorption on the FeCoNiCuZn HEA structures. In particular, a total of 1268 different structures were sampled and constructed from the multidimensional configuration space, followed by the DFT calculations to investigate the Gibbs free energy of nitrate adsorption (i.e., ΔGNO3) on different surface microstructures. Four regression models were successfully developed, which can accurately predict ΔGNO3 using the HEA structures as the input features. Through the analysis of the feature importance, it was found that the active sites are crucial for nitrate adsorption; meanwhile, the local environments also play a considerable role. The dependence of the ΔGNO3 and adsorption geometries on the HEA compositions demonstrates that the compositional modulation of the HEA catalysts could be a promising avenue for facile adsorption and activation of reaction intermediates. Overall, this work will contribute to the probabilistic optimization of the HEA microstructures for enhanced electrochemical nitrate reduction.

Insight into mechanism for remarkable photocatalytic hydrogen evolution of Cu/Pr dual atom co-modified TiO2.

The development of high-activity photocatalysts is crucial for the current large-scale development of photocatalytic hydrogen applications. Herein, we have developed a strategy to significantly enhance the hydrogen photocatalytic activity of Cu/Pr di-atom co-modified TiO2 architectures by selectively anchoring Cu single atoms on the oxygen vacancies of the TiO2 surface and replacing a trace of Ti atoms in the bulk with rare earth Pr atoms. Calculation results demonstrated that the synergistic effect between Cu single atoms and Pr atoms regulates the electronic structure of Cu/Pr-TiO2, thus promoting the separation of photogenerated carriers and their directional migration to Cu single atoms for the photocatalytic reaction. Furthermore, the d-band center of Cu/Pr-TiO2, which is located at -4.70 eV, optimizes the adsorption and desorption behavior of H*. Compared to TiO2, Pr-TiO2, and Cu/TiO2, Cu/Pr-TiO2 displays the best H* adsorption Gibbs free energy (-0.047 eV). Furthermore, experimental results confirmed that the photogenerated carrier lifetime of Cu/Pr-TiO2 is not only the longest (2.45 ns), but its hydrogen production rate (34.90 mmol g-1 h-1) also significantly surpasses those of Cu/TiO2 (13.39 mmol g-1 h-1) and Pr-TiO2 (0.89 mmol g-1 h-1). These findings open up a novel atomic perspective for the development of optimal hydrogen activity in dual-atom-modified TiO2 photocatalysts.

In Situ Construction of Hollow Coral-Like Porous S-Doped g-C3N4/ZnIn2S4 S-Scheme Heterojunction for Efficient Photocatalytic Hydrogen Evolution.

The rational design of visible-light-responsive catalysts is crucial for converting solar energy into hydrogen energy to promote sustainable energy development. In this work, a C─S─C bond is introduced into g-C3N4 (CN) through S doping. With the help of the flexible C─S─C bond under specific stimuli, a hollow coral-like porous structure of S-doped g-C3N4 (S-CN) is synthesized for the first time. And an S-doped g-C3N4/ZnIn2S4 (S-CN/ZIS) heterojunction catalyst is in situ synthesized based on S-CN. S0.5-CN/ZIS exhibits excellent photocatalytic hydrogen evolution (PHE) efficiency (19.25mmol g-1 h-1), which is 2.7 times higher than that of the g-C3N4/ZnIn2S4 (CN/ZIS) catalyst (8.46mmol g-1 h-1), with a high surface quantum efficiency (AQE) of 34.43% at 420nm. Experiments and theoretical calculations demonstrate that the excellent photocatalytic performance is attributed to the larger specific surface area and porosity, enhanced interfacial electric field (IEF) effect, and appropriate hydrogen adsorption Gibbs free energy (ΔGH*). The synergistic effect of S doping and S-scheme heterojunction contributes to the above advancement. This study provides new insights and theoretical basis for the design of CN-based photocatalysts.

ADHESION AND ADSORPTION PROPERTIES OF WATER, ETHANOL, RHAMNOLIPID AND TRITON X-165 MIXTURE IN QUARTZ-MIXTURE-AIR SYSTEM

Wetting behaviour of the solutions including water, ethanol (ET), rhamnolipid (RL) and Triton X-165 (TX165) with regard to the quartz surface tension was investigated. The investigations were based on the measurements of the contact angle on the quartz surface for the solutions at the constant ET and RL concentrations and variable of TX165. The obtained results were considered with regard to the adhesion work of the solution to the quartz surface, adsorption of particular components of the solution at the quartz-air, quartz-solution and solution-air interfaces as well as to solution interactions across the quartz-solution interface. The considerations of the adhesion work and parameter of solution interactions across the quartz-solution interface as well as the adsorption of ET, RL and TX165 at different interfaces were based on the quartz surface tension and its components determined by different methods. These research results allow to establish the correlations between the adhesion work and the adsorption film pressure at the quartz-air interface and those between the parameter of interactions at the quartz-solution interface and its tension. The mechanism of the adsorption of particular components of the solution at the interfaces and their standard Gibbs free energy of adsorption were also discussed.

Vitamin B9 as a new eco-friendly corrosion inhibitor for copper in 3.5% NaCl solution

Folic acid salt (sodium folate) have been studied as an eco-friendly and non-toxic copper corrosion inhibitor in 3.5 % NaCl solution. Electrochemical impedance spectroscopy, polarization resistance, and weight-loss measurements show that the inhibitor efficiency increases with the concentration increase (the highest value- 96 % was reported for 16 mM sodium folate solution after 24 h). EIS data indicate that sodium folate is a barrier inhibitor. The standard Gibbs free energy of adsorption obtained using the Langmuir model (–27.5 kJ/mol) suggests that both chemisorption and physisorption may occur. The decrease in the inhibitor efficiency with temperature increase (the temperature coefficient of corrosion inhibition is –0.0045 1/oC) shows that the physical interactions between the inhibitor and metal surface dominate in the studied system. Potential chemical changes in the sodium folate solution were investigated using UV–VIS spectroscopy. Furthermore, the copper surface after immersion in the presence and absence of inhibitor was characterized with scanning electron microscopy, energy-dispersive X-Ray spectroscopy, and microscopic photographs. The protection of copper elements using sodium folate was found to be a promising method that is worth further development.

Insights into the function of metallic 1T phase tungsten disulfide as cocatalyst decorated zinc indium sulfide for enhanced photocatalytic hydrogen production activity

Improving the separation efficiency of carriers is an important part of enhancing photocatalytic activity. Herein, we successfully decorated metallic 1T phase tungsten disulfide (1T-WS2) on the surface of zinc indium sulfide (ZnIn2S4) and investigated the synergistic effect of 1T-WS2 on ZnIn2S4. The characterization results show that 1T-WS2 improves the light absorption capacity and utilization efficiency, increases the catalytic active site, improves the photogenerated charge separation efficiency, and optimizes the reduction potential of ZnIn2S4. Theoretical calculations show that compared with ZnIn2S4, 1T-WS2/ZnIn2S4 has a smaller adsorption Gibbs free energy of the intermediate state H*, which is conducive to the catalytic reaction. Under simulated solar irradiation, the hydrogen (H2) production rate of 1T-WS2/ZnIn2S4 with a loading of 12 wt% reaches 30.90 mmol h−1 g−1, which is 3.38 times higher than that of single ZnIn2S4 (9.13 mmol h−1 g−1). In addition, the apparent quantum efficiency of 1T-WS2/ZnIn2S4 with a loading of 12 wt% reaches 21.14 % under monochromatic light at a wavelength of λ = 370 nm. This work analyzes the light absorption and carrier separation to the catalytic site, and elucidates the mechanism for the enhancement of the photocatalytic hydrogen production performance.

Recent progress of molybdenum disulfide/carbon composites for electrochemical hydrogen evolution reaction

As a star two-dimensional material, molybdenum disulfide (MoS2) shows a good potential in the field of electrochemical hydrogen evolution reaction (HER) due to its low price, special physicochemical properties and a small theoretical Gibbs free energy of hydrogen adsorption. However, some disadvantages such as poor electroconductivity and inert basal planes hinder its further improvement of HER activity. Therefore, adopting carbon materials with good electrical conductivity and large specific surface area to composite with MoS2 is one of the popular strategies to improve the electrical conductivity and increase the exposure of catalytically active sites for constructing highly efficient MoS2-based electrocatalysts. Herein, in this review, we firstly gave a brief introduction of the MoS2 structure and the basic HER principle. Then, the synthesis method, catalytic performance and reaction mechanism of utilizing different carbon materials to improve the HER activity of MoS2 were summarized in detail. Finally, the existing problems and future opportunities for preparing highly active and low cost electrocatalysts assisted by carbon materials are prospected.

Structural optimization and electrocatalytic hydrogen production performance of carbon-based composites: A mini-review

The energy demand has increased significantly in recent years and it is urgent to develop a renewable energy system that is highly efficient and non-noble metal-based. Hydrogen energy is an environmentally friendly energy source with abundant resources, which can be used to solve the problem of high energy demand without greenhouse gas emissions. However, the development of catalysts for hydrogen production technology by electrolysis of water is slow, mainly due to the complexity of the electrolysis hydrogen generation process, low hydrogen production efficiency, weak electrode material activity and high cost. Among the non-noble metal-based catalysts, carbon-based materials have high conductivity, tunable chemical bonding, and easily modified morphology, making them beneficial to achieving efficient hydrogen production, though pure carbon composites suffer from few surface-active sites and unmoderated hydrogen bonding energy, which need to be further optimized. The principle of electrocatalytic hydrogen production from the perspectives of reaction thermodynamics and kinetics is analyzed and discussed in this paper. Thermodynamics of electrocatalytic hydrogen production is reflected by the Gibbs free energy of hydrogen adsorption (ΔGH*) and electrode potential (E). Reaction kinetics of the electrocatalytic hydrogen production process are reflected by overpotential, Tafel slope and exchange current density. Structural optimization methods of carbon-based composite materials and hydrogen production performance after structural optimization are also summarized. Structural optimization methods of carbon-based composite materials mainly include introducing active sites, improving conductivity, increasing specific surface area and introducing self-supporting materials. Finally, prospects are proposed for the development direction and existing problems of electrocatalytic hydrogen production performance of carbon-based composites.

Computational exploration of two-dimensional vacancy-free boridene sheet and its derivatives: high stabilities and the promise for hydrogen evolution reaction

The recent synthesis of a two-dimensional (2D) MBene sheet, referred to as the boridene sheet (Mo4B6Tz), has ignited considerable interest in exploring 2D transition metal borides. Boridene has an ordered arrangement of metal vacancies, which are pivotal to its stability. Employing first-principles calculations, we explored the stable phases, electronic properties and catalytic abilities of boridene with different vacancy concentrations (Vm). Our results demonstrate that Vm significantly influences the cohesive energies of boridene sheets. Phonon spectrum and ab initio molecular dynamics simulations reveal the high stability of the vacancy-free boridene Mo6B6T6 (T = O, -OH), underscoring their potential for experimental realization. Substituting Mo atoms with Nb, Ta, or W enhances the structural stability of boridene sheets, leading to the identification of four stable variants: Nb6B6F6, Ta6B6F6, Ta6B6O6, and W6B6O6. These boridene sheets exhibit metallic behavior, with five structures displaying near-zero Gibbs free energy for hydrogen atom adsorption, indicating their potential as catalysts for the hydrogen evolution reaction. The uncovering of vacancy-free boridenes and their 2D derivatives greatly broadens the scope of the MBene family.

Atomic-level precision engineering: Single-atom catalysts with controlled loading density for efficient hydrogen evolution reaction

An important but challenging task in single-atom catalysis is synthesizing a catalyst with controllable single-atom loading densities and no metal agglomeration. Here, we construct MoS2/rGO supports by a simple hydrothermal method and precisely control single-atom platinum (PtSA) loading density by its targeted growth on MoS2 for electrocatalysis. Using the optimized geometric and electronic structure, PtSA-MoS2/rGO exhibits an ultra-low overpotential of 11 mV at − 10 mA cm−2 in 0.5 M H2SO4 for electrocatalytic hydrogen evolution reaction (HER). First-principles calculations reveal that enhanced density of PtSA on the MoS2 surface favors the reduction of Gibbs free energy of hydrogen adsorption, facilitating the kinetic process of electrocatalytic HER. This work provides a new engineering route to fabricating a series of performance-tunable single-atom catalysts with controllable locations and loading densities.

Exploration of transition metal atom-doped NiSe2 electrocatalysts for efficient alkaline hydrogen precipitation using first principles screening

Transition metal (TM) doping exhibits great potential in designing high-performance two-dimensional (2D) NiSe2-based catalysts for electrocatalytic hydrogen evolution reaction (HER). 22 TM atom-doped 2D-NiSe2 catalysts are screened, and the effects of TM doping on the thermal stability and HER catalytic activity are investigated by first-principles calculations. Among them, Cu doped 2D-NiSe2 might exhibit remarkable HER properties with the water dissociation energy of 1.03 eV and H adsorption Gibbs free energy of −0.05 eV. Furthermore, we elucidate the reasons behind the different HER activities. These findings suggest new possibilities for the application of Cu doped 2D-NiSe2 for alkaline HER, offering new perspectives for future research.

Advanced Pyrene Copolymer/rGO Hydrogels for Efficient Congo Red Removal from Aqueous Systems

AbstractThis study investigates the use of hydrogel semi‐interpenetrating polymer networks (semi IPN) as efficient adsorbents for removing the dye congo red (CR) from aqueous solutions. Specifically, three hydrogel semi IPN, namely AH0–AH2, were synthesized through redox polymerization of acrylamide, polyethylenimine, polyhydroxylethylmethacrylate and (pyren‐1‐yl)methyl methacrylate/2‐acrylamido‐2‐methylpropane‐1‐sulfonic acid copolymer (pyrene−AMPS) using a reduced graphene oxide (RGO)‐N,N’‐methylene‐bis(acrylamide) (MBA)‐based crosslinker (GABC). Results indicated that these hydrogels were efficient in removing CR at pH 6.73, with the adsorption behaviour conforming to the Langmuir isotherm. This suggests a monolayer adsorption pattern, indicating a chemical nature. Thermodynamic analysis supports the practical feasibility of this process. The negative Gibbs free energy of adsorption (ΔG̊) indicates that adsorption is spontaneous and favorable. Conversely, the positive standard entropy of adsorption (ΔS̊) suggests an increase in molecular randomness during the process. Additionally, the standard enthalpy change (ΔH̊) suggests an endothermic activation energy for the binding process. Response Surface Methodology (RSM), utilizing four variables was employed to optimize the removal of CR. The model demonstrated high R2‐values and strong agreement between experimental and projected results, affirming its reliability. AH1 and AH2 showed significant efficacy in removing CR dye from aqueous solutions, underscoring their potential application in wastewater remediation.

Unveiling the effect of solvent for hydrogen evolution in Pt-doped MXenes and corresponding high-entropy phase

Effect of solvent at the water/solid interface plays a non-negligible role in chemical reactions. Explicit solvation has been proved for its important effect on thermodynamics and kinetics of catalytic reactions. However, systematic studies about this perspective are still absence. In this work, using the model of single platinum atom immobilized on the metal vacancies of a series of MXenes, we systematically investigate the implicit/explicit solvent effect on their catalytic performance of the hydrogen evolution reaction (HER). We find that the solvent effect plays a significant role in affecting the calculation results for some systems. For TiNbC–PtNb, the value of ΔGH* decreases from −0.121 to −0.511 (−0.583) eV when considering implicit (explicit) correction, implying the decisive role of solvent effect for calculating HER in this system. Bader charge analysis and AIMD simulations reveal that TiNbC–PtNb surface is sensitive to H2O, thus causing this abnormal case. Surprisingly high-entropy phases of MXene overall are less sensitive to solvent compared to the pure phases, which could be due to their alloyed lattice with a strong ability against electronic and lattice fluctuations induced by solvent. Several systems like V2C–PtV, TiMoC–PtMo, and VNbC–PtV are predicted to be excellent electrocatalysts for alkaline HER with the appropriate Gibbs free energy of hydrogen adsorption and kinetic barrier of water dissociation. The perspective exemplified in this work highlights that more feasible operando should be considered, e.g., influence of water, to better simulate the reaction process. Our work suggests that Pt-doped MXenes are perfect systems for hosting atomic catalyst as well.

Identifying the Active Sites in MoSi2@MoO3 Heterojunctions for Enhanced Hydrogen Evolution.

Developing Two-dimensional (2D) Mo-based heterogeneous nanomaterials is of great significance for energy conversion, especially in alkaline hydrogen evolution reaction (HER), however, it remains a challenge to identify the active sites at the interface due to the structure complexity. Herein, the real active sites are systematically explored during the HER process in varied Mo-based 2D materials by theoretical computational and magnetron sputtering approaches first to filtrate the candidates, then successfully combined the MoSi2 and MoO3 together through Oxygen doping to construct heterojunctions. Benefiting from the synergistic effects between the MoSi2 and MoO3, the obtained MoSi2@MoO3 exhibits an unprecedented overpotential of 72mV at a current density of 10mA cm-2. Density functional theory calculations uncover the different Gibbs free energy of hydrogen adsorption (ΔGH*) values achieved at the interfaces with different sites as adsorption sites. The results can facilitate the optimization of heterojunction electrocatalyst design principles for the Mo-based 2D materials.

Regulation of electron density redistribution for efficient alkaline hydrogen evolution reaction and overall water splitting

The rational design of morphology and heterogeneous interfaces for non-precious metal electrocatalysts is crucial in electrochemical water decomposition. In this paper, a bifunctional electrocatalyst (Ni/NiFe LDH), which coupling nickel with nickel–iron layer double hydroxide (NiFe LDH), is synthesized on carbon cloth. At current density of 10 mA cm−2, the Ni/NiFe LDH exhibits a low hydrogen evolution reaction (HER) overpotential of only 36 mV due to the accelerated electrolyte penetration, which is caused by superhydrophilic interface. Moreover, an alkaline electrolyzer is formed and provide a current density of 10 mA cm−2 with a voltage of only 1.49 V. It is confirmed by the density functional theory (DFT) that electron from the Ni layer is transferred to NiFe LDH layer, redistributing the local electron density around the heterogeneous phase interface. Thus, the Gibbs free energy for hydrogen adsorption is optimized. This work provides a promising strategy for the rational regulation of electrons at heterogeneous interfaces and the synthesis of flexible electrocatalysts.

A new insight into the surface adsorption in the solution phase: A modification of the Langmuir isotherm.

The Langmuir isotherm, originally developed to study the adsorption of gases, has been modified in this research to investigate the adsorption of solutes in the solution phase. The modification considers the adsorption of solvent molecules and the interactions between adsorbed particles and the species in the solution. Three equations have been obtained to calculate the contribution of these additional effects on the Gibbs free energy, enthalpy, and entropy of solute adsorption based on the new isotherm. The study evaluated the efficiency of the new isotherm in the adsorption of some metal ions in an aqueous solution and found that it is more accurate than the Langmuir isotherm and provides a deeper insight into the adsorption process in the solution phase. PRACTITIONER POINTS: Modification of the Langmuir isotherm for adsorption in solution. Comparison of the efficiency of the Langmuir and modified Langmuir isotherms. Accurate determination of and for Pb(II), Cd(II), and Ni(II) adsorption.

Experimental testing and mechanism investigation of amine-functionalized layered vermiculite for CO2 capture

Solid amine adsorbents have attracted significant attention due to their low energy consumption, high selectivity, and environmental friendliness, positioning them as the most promising technology for CO2 capture. However, current adsorbent carrier materials commonly encounter challenges such as expensive costs and inadequate stability. In this study, acid-activated expanded vermiculite carrier (AEV) with a large pore volume and hierarchical pore structure was prepared. Subsequently, a series of functionalized polyethyleneimine (PEI) adsorbents were synthesized and employed in CO2 capture experiments to investigate the impact of PEI loading and temperature on adsorption characteristics. The results showed that the acid-modified expanded vermiculite with a large pore volume structure significantly increased amine loading, while the layered structure network promoted amine dispersion. Under the conditions of 50 wt% PEI loading, the CO2 capture capacity of AEV reached 3.29 mmol/L at 75 ℃. Furthermore, density functional theory was utilized to calculate the adsorption energy and Gibbs free energy change of CO2 and polyethyleneimine molecules. The HOMO and LUMO distributions of CO2 molecules with different polyethyleneimine chains were determined using frontier orbital theory, combined with infrared spectroscopy results confirming the conversion of CO2 into carbamate. Additionally, AEV-PEI50 adsorbent exhibited good stability during 8 cycles of the adsorption process. The obtained results demonstrate that the utilization of layered mesoporous scaffolds offers notable benefits in terms of efficient CO2 capture.

Synergistic Effects of Carbon Vacancies in Conjunction with Phosphorus Dopant across Bilayer Graphene for the Enhanced Hydrogen Evolution Reaction.

Bilayer graphene (BLG) exhibits distinct physical properties under external influences, such as torsion and structural defects, setting it apart from monolayer graphene. In this study, we explore the synergistic effects of carbon vacancies, in conjunction with phosphorus dopants, across BLG, focusing on their impact on structural, magnetic, electrical, and hydrogen adsorption properties. Our findings reveal that the substitutional doping of a phosphorus atom into a single carbon vacancy in a graphene layer induces substantial structural distortion in BLG. In contrast, doping phosphorus into a double vacancy maintains the flat structure of graphene layers. These distinct layer structures affect the electron distribution and spin arrangement, leading to varied electronic configurations and intriguing magnetic behaviors. Furthermore, the presence of abundant unsaturated electrons around the vacancy promotes the capture and bonding of hydrogen atoms. Hydrogen adsorption on BLG results in substantial orbital hybridization, accompanied by significant charge transfer. The calculated Gibbs free energies for hydrogen adsorption on BLG range from -0.08 to 0.09 eV, indicating exceptional catalytic activity for the hydrogen evolution reaction. These findings carry implications for optimizing the properties of graphene layers, making them highly desirable for applications such as catalysis.