Sulfur-doped 2D/3D carbon nitride-based van der Waals homojunction with superior photocatalytic hydrogen evolution and wastewater purification

The weaker van der Waals force between layers inhibits the interlayer electron migration, which greatly limiting the enhancement of the photocatalytic activity over graphitic carbon nitride (g-C₃N₄). Herein, the metal-free sulfur-doped 2D/3D van der Waals (vdW) homojunction (2D/3D CNSCN) that containing 2D sulfur-doped g-C₃N₄ nanosheets (CNS) and 3D g-C₃N₄ flower-like hierarchical structure (CN) was fabricated. Thanks to the cooperative effect of 2D-3D structural and good compatibility between CNS and CN, an in situ formed 2D/3D vdW homojunction served as the driving force for promoting charge carrier separation and transfer. The optimal photocatalytic H₂ evolution of 2D/3D CNSCN reached up to 2196 μmol h^?1g^?1, which was 4.1 and 3.2 times higher than that of CN and CNS, respectively. 10 mg of the 2D/3D CNSCN photocatalyst was able to totally remove of rhodamine B (RhB) solution in less than 80 min under the visible light. This study provides new opportunities to construct novel 2D/3D mixed-dimensional vdW homojunction, and broad interest in vdW homojunction research for the applications in energy conversion and environmental protection field.     

Metal-free 2D-2D black phosphorus/covalent organic framework p-n heterojunction for efficient visible-light-driven hydrogen evolution without cocatalysts

Covalent organic frameworks (COFs), as a brand-new classification of propitious photocatalysts, which have caused serious concern due to its possible utilization in the changeover of resources into “solar fuels”, is challenged by low efficiency of charge separation. Herein, a metal-free 2D-2D BP/TpPa-1-COF p-n hetero-junction was compounded by an effortless solvothermal approach. The construction of BP/TpPa-1-COF p-n hetero-junction could effectively solve the problem of high recombination rate of photoelectron-hole pairs. Optimal sample (15% BP/TpPa-1-COF) exhibited the highest hydrogen production (456.7 μmol·h^?1·g^?1) among all heterostructures with non-noble loading, which has been raised 13 times compared with that of pristine TpPa-1-COF and 24 times of 2D BP flakes, respectively. This work not only improved the catalytic efficiency by accelerating the detachment and transport of charge carriers among different interfaces, but also indicated an effective method for constructing highly-efficiency metal-free and cocatalysts-free COF-based photocatalysts.     

Mesoporous g-C3N4/Zn–Ti LDH laminated van der Waals heterojunction nanosheets as remarkable visible-light-driven photocatalysts

Mesoporous g-C₃N₄/Zn–Ti layered double hydroxide (LDH)-laminated van der Waals heterojunction nanosheets were prepared by a facile one-step in situ hydrothermal method. Due to the strong electrostatic interactions between the positively charged Zn–Ti LDH and negatively charged g-C₃N₄ nanocrystal, a laminated van der Waals heterostructure was successfully formed between Zn–Ti LDH and g-C₃N₄. The mesoporous g-C₃N₄/Zn–Ti LDH-laminated van der Waals heterojunction, which had a narrow bandgap of 2.41 eV extended the photoresponse to the visible light region. The obtained heterojunctions showed excellent visible-light-driven photocatalytic performance for the complete removal of ceftriaxone sodium (up to ∼97%) and a high hydrogen production rate (∼161.87 μmol h⁻¹ g⁻¹). This was mainly attributed to the formation of the laminated van der Waals heterojunctions, which favoured charge separation and the absorption of visible light, and the mesoporous structure, which provided more surface active sites. This facile strategy for preparing mesoporous g-C₃N₄/Zn–Ti LDH-laminated van der Waals heterojunctions offers new insights for the fabrication of high-performance van der Waals heterojunction photocatalytic materials.     

Efficient interfacial charge transfer of 2D/2D CoP/CdS heterojunction for extremely boosted photocatalytic H2 evolution performance

Constructing 2D/2D heterojunction photocatalysts has attracted great attentions due to their inherent advantages such as larger interfacial contact areas, short transfer distance of charges and abundant reaction active sites. Herein, 2D/2D CoP/CdS heterojunctions were successfully fabricated and employed in photocatalytic H₂ evolution using lactic acid as sacrificial reagents. The multiple characteristic techniques were adopted to investigate the crystalline phases, morphologies, optical properties and textual structures of heterojunctions. It was found that integrating 2D CoP nanosheets as cocatalysts with 2D CdS nanosheets by Co–S chemical bonds would significantly boost the photocatalytic H₂ evolution performances, and the 7 wt% 2D/2D CoP/CdS heterojunction possessed the maximal H₂ evolution rate of 92.54 mmol g^?1 h^?1, approximately 31 times higher than that of bare 2D CdS nanosheets. Photoelectrochemical, steady photoluminescence (PL) and time-resolved photoluminescence (TRPL) measurements indicated that there existed an effective charge separation and migration over 2D/2D CoP/CdS heterojunction, which then markedly lengthened the photoinduced electrons average lifetimes, retarded the recombination of charge carriers, and caused the dramatically boosted photocatalytic H₂ evolution activity. Moreover, the density functional theory (DFT) calculation further corroborated that the efficient charge transfer occurred at the interfaces of CoP/CdS heterojunction. This present research puts forward a promising strategy to engineer the 2D/2D heterojunction photocatalysts endowed with an appealing photocatalytic H₂ evolution performance.     

1D/2D carbon-doped nanowire/ultra-thin nanosheet g-C3N4 isotype heterojunction for effective and durable photocatalytic H2 evolution

It is still challenging to design effective g-C₃N₄ photocatalysts with high separation efficiency of photo-generated charges and strong visible light absorption. Herein, a simple, template-free and “bottom-up” strategy has been developed to prepare 1D/2D g-C₃N₄ isotype heterojunction composed of carbon-doped nanowires and ultra-thin nanosheets. The ethanediamine (EE) grafted on melamine ensures the growth of 1D g-C₃N₄ nanowires with high carbon doping, and the ultra-thin g-C₃N₄ nanosheets were produced through HCl-assisted hydrothermal strategy. The apparent grain boundary between 2D nanosheets and 1D carbon-doped nanowires manifested the formation of the isotype heterojunction. The built-in electric field provide strong driving force for photogenerated carriers separation. Meanwhile, the doping carbon in g-C₃N₄ nanowires promotes visible light absorption. As a result, the photocatalytic H₂ evolution activity of 1D/2D g-C₃N₄ isotype heterojunction is 8.2 time that of the pristine g-C₃N₄, and an excellent stability is also obtained. This work provides a promising strategy to construct isotype heterojunction with different morphologies for effective photocatalytic H₂ evolution.     

g-C3N4/CoAl-LDH 2D/2D hybrid heterojunction for boosting photocatalytic hydrogen evolution

In this work, a 2D/2D heterojunction composed of CoAl layered double hydroxide (LDH) and graphitic carbon nitride nanosheets (CNNS) was designed and fabricated for boosting photocatalytic hydrogen generation. The as-prepared 20 mol% CoAl-LDH/CNNS exhibited a remarkable photocatalytic hydrogen evolution rate of 680.13 μmol h⁻¹ g⁻¹, which was 21 times higher than that of pure CoAl-LDH (32.91 μmol h⁻¹ g⁻¹). The enhanced activity could be mainly attributed to its unique structure and high surface area. Distinct from ordinary heterojunction photocatalysts, two-dimensional (2D) heterojunctions with abundant 2D coupling interfaces and strong interfacial interaction could efficiently suppress the recombination of photo-induced charge carriers and shorten charge transmission distance. Particularly, compared with other concentrations, the increased surface area (138.70 m² g⁻¹) of 20 mol% CoAl-LDH/CNNS, which is 3.94 times of pure CNNS (35.48 m² g⁻¹), is more favorable for enhanced photocatalytic activity. Increasing the surface area of sheet-on-sheet heterostructure is an effective and novel strategy to facilitate the photocatalytic hydrogen evolution from water splitting.     

0D/2D heterojunction constructed by high-dispersity Mo-doped Ni2P nanodots supported on g-C3N4 nanosheets towards enhanced photocatalytic H2 evolution activity

Development of low cost and efficient non-noble-metal cocatalyst is still a hot topic to improve the activity of g-C₃N₄ in photocatalytic water splitting to produce H₂. As a potential cocatalyst in photocatalytic application, transition metal phosphides (TMPs) have been proved to greatly enhance the photocatalytic H₂ evolution performance comparable to noble metal Pt. Modifying TMPs by incorporation of hetero-metal has also been reported as an effective strategy for their electronic structure regulation and optimizing the intermediates absorption energy, however, which is rarely reported in the field of photocatalysis. Herein, the 0D/2D heterojunction is constructed by high-dispersity Mo-doped Ni₂P nanodots supported on g-C₃N₄ nanosheets, which exhibits the significantly improved photocatalytic H₂ evolution performance compared with that of Ni₂P/g-C₃N₄ and Pt/g-C₃N₄. Specifically, the optimal H₂ evolution rate reaches 67.6 μmol h⁻¹ over Mo–Ni₂P/g-C₃N₄ sample, which is 6.0 and 2.4 times higher than those of Pt/g-C₃N₄ and Ni₂P/g-C₃N₄, respectively. The fascinating result mainly stems from the improved separation efficiency of charge carriers and more effective electron donating reaction sites resulted from the electronic structure adjustment through doping Mo element into Ni₂P as cocatalyst. This work provides a valid evidence for the modification of cocatalyst to realize high H₂ evolution performance, opening up new opportunities and possibilities for the application of TMPs in the photocatalytic field.     

Interfacial engineering of nickel/vanadium based two-dimensional layered double hydroxide for solid-state hydrogen storage in MgH2

As a high-density solid-state hydrogen storage material, magnesium hydride (MgH₂) is promising for hydrogen transportation and storage. Yet, its stable thermodynamics and sluggish kinetics are unfavorable for that required for commercial application. Herein, nickel/vanadium trioxide (Ni/V₂O₃) nanoparticles with heterostructures were successfully prepared via hydrogenating the NiV-based two-dimensional layered double hydroxide (NiV-LDH). MgH₂ + 7 wt% Ni/V₂O₃ presented more superior hydrogen absorption and desorption performances than pure MgH₂ and MgH₂ + 7 wt% NiV-LDH. The initial discharging temperature of MgH₂ was significantly reduced to 190 °C after adding 7 wt% Ni/V₂O₃, which was 22 and 128 °C lower than that of 7 wt% NiV-LDH modified MgH₂ and additive-free MgH₂, respectively. The completely dehydrogenated MgH₂ + 7 wt% Ni/V₂O₃ charged 5.25 wt% H₂ in 20 min at 125 °C, while the hydrogen absorption capacity of pure MgH₂ only amounted to 4.82 wt% H₂ at a higher temperature of 200 °C for a longer time of 60 min. Moreover, compared with MgH₂ + 7 wt% NiV-LDH, MgH₂ + 7 wt% Ni/V₂O₃ shows better cycling performance. The microstructure analysis indicated the heterostructural Ni/V₂O₃ nanoparticles were uniformly distributed. Mg₂Ni/Mg₂NiH₄ and metallic V were formed in-situ during cycling, which synergistically tuned the hydrogen storage process in MgH₂. Our work presents a facile interfacial engineering method to enhance the catalytic activity by constructing a heterostructure, which may provide the mentality of designing efficient catalysts for hydrogen storage.     

Thermoelectric transport in graphene and 2D layered materials

ABSTRACT

In early 90s, Hicks and Dresselhaus proposed that low dimensional materials are advantages for thermoelectric applications due to the sharp features in their density-of-states, resulting in a high Seebeck coefficient and, potentially, in a high thermoelectric power factor. Two-dimensional (2D) materials are the latest class of low dimensional materials studied for thermoelectric applications. The experimental exfoliation of graphene, a single-layer of carbon atoms in 2004, triggered an avalanche of studies devoted to 2D materials in view of electronic, thermal, and optical applications. One can mix and match and stack 2D layers to form van der Waals hetero-structures. Such structures have extreme anisotropic transport properties. Both in-plane and cross-plane thermoelectric transport in these structures are of interest. In this short review article, we first review the progress achieved so far in the study of thermoelectric transport properties of graphene, the most widely studied 2D material, as a representative of interesting in-plane thermoelectric properties. Then, we turn our attention to the layered materials, in their cross-plane direction, highlighting their role as potential structures for solid-state thermionic power generators and coolers.     

In-situ construction of CdS@ZIS Z-scheme heterojunction with core-shell structure: Defect engineering,enhance photocatalytic hydrogen evolution and inhibit photo-corrosion

Designing the core-shell structure and controlling defect engineering are desirable for improving the performance and stability of semiconductor photocatalysts. Herein, CdS nanorods covered with ultra-thin ZnIn₂S₄ nanosheets, named as CdS@ZnIn₂S₄-S_V (CdS@ZIS-S_V), was synthesized through the strategy of constructing core-shell structure and regulating vacancies. The core-shell structure can confine Cd²⁺ and S^2? locally around CdS instead of rapidly diffusing into the solution, thereby inhibiting photo-corrosion. The abundant S vacancies can capture photogenerated electrons and promote the separation of electron-hole pairs, thereby preventing the oxidation of S^2? by the holes. In addition, Z-Scheme heterojunction structure helps the effective separation of electron-hole pairs. Notably, the hydrogen production rate of CdS@ZIS-S_V reached 18.06 mmol g^?1 h^?1, which was 16.9 and 19.6 times than pristine CdS (1.16 mmol g^?1 h^?1) and ZIS (0.92 mmol g^?1 h^?1), respectively. Photoelectric Characterization (PEC), Scanning Kelvin Probe (SKP), UV–vis diffuse reflectance spectra (UV–Vis DRS), Finite-Difference Time-Domain (FDTD) explain the electron transfer mechanism and the reason for the enhanced photocatalytic activity. This work has guiding significance for the preparation of photo-catalysts with high activity and inhibiting photo-corrosion by adjusting S vacancies.     

2D-2D heterostructured CdS–CoP photocatalysts for efficient H2 evolution under visible light irradiation

Visible-light photocatalytic water splitting for hydrogen evolution has attracted tremendous attention in past decades, but it still suffers from low solar-hydrogen conversion efficiency. In this paper, two-dimensional (2D) CdS was synthesized by the hydrothermal method, and 2D CoP nanosheets were synthesized by successive hydrothermal, oxidation and phosphodation process. Then 2D-2D CdS–CoP photocatalysts were formed by ultrasonically dispersing the mixed solution of CdS and CoP, and their heterostructure was confirmed by transmission electron microscopy, X-ray photoelectron spectroscopy, fluorescence spectrometer and so on. CdS–CoP with 2% CoP loading amounts exhibits a maximum photocatalytic performance of 56.3 mmolg⁻¹h⁻¹ under visible light irradiation, which is 11.3 times as high as bare CdS. The enhanced photocatalytic performance of CdS–CoP should be due to the following two points: (1) high catalytic activity of CoP; (2) highly efficient separation and transfer of electron-hole pairs photogenerated in CdS due to the synthesized 2D-2D heterostructure.     

Two dimensional N-doped ZnO-graphitic carbon nitride nanosheets heterojunctions with enhanced photocatalytic hydrogen evolution

The effective separation of photogenerated charge carriers, their transport and interfacial contact is of great significance for excellent performance of semiconductor based photocatalysts. Herein, we report the fabrication of two dimensional (2D) nanosheets heterojunction comprising of N-doped ZnO nanosheets loaded over graphitic carbon nitride (g-C₃N₄) nanosheets for enhanced photocatalytic hydrogen evolution. The prepared 2D-2D heterojunctions with varying amount of g-C₃N₄ nanosheets have been characterized by x-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM) and x-ray photoelectron spectroscopy (XPS) techniques. The optimized heterojunction photocatalyst with 30 wt% of g-C₃N₄ nanosheets (NZCN30) exhibit hydrogen evolution rate of 18836 μmol h^?1 g_cat^?1 in presence of Na₂S and Na₂SO₃ as sacrificial agents under simulated solar light irradiation. The enhanced photocatalytic performance of NZCN30 heterojunction has been supported well by photoluminescence and photoelectrochemical investigations, which shows the minimum recombination rate and high photoinduced current density, respectively. In addition, the existence of 2D-2D interfacial contact plays a major role in enhanced H₂ evolution by high face-to-face contact surface area for separation of photogenerated charge carriers in space which facilitate their transfer for H₂ generation. This work paves way for the development of 2D-2D heterojunctions for diverse applications.     

CoCO3 hierarchical structure embedded on g-C3N4 nanosheets to assemble 3D/2D Z-scheme heterojunction towards efficiently and stably photocatalytic hydrogen production

Structure and interface control of heterojunction is usually a challenging issue to improve the photocatalytic performance. Herein, a new 3D/2D CoCO₃/g-C₃N₄ heterojunction is assembled by embedding hexahedral CoCO₃ on g-C₃N₄ nanosheets. The unique step-like hierarchical structure of CoCO₃, the formed built-in electric field and Z-scheme charge transfer behavior at the interface jointly drive the high-efficient separation of photogenerated carriers to boost the photocatalytic H₂ production. It achieves the optimal H₂ production rate that is almost 2.6 times than g-C₃N₄, apparent quantum efficiency (AQE) of 10.1% at 400 nm and continuous running of 60 h over the 3D/2D CoCO₃/g-C₃N₄ heterojunction. This work endows a fresh structural control strategy for the fabrication of 3D/2D Z-scheme heterojunction to improve the photocatalytic H₂ production performance.     

A facile one-step strategy to construct 0D/2D SnO2/g-C3N4 heterojunction photocatalyst for high-efficiency hydrogen production performance from water splitting

Fabricating 0D/2D heterojunctions is considered to be an efficient mean to improve the photocatalytic activity of g-C₃N₄, whereas their applications are usually restricted by complex preparation process. Here, the 0D/2D SnO₂/g-C₃N₄ heterojunction photocatalyst is prepared by a simple one-step polymerization strategy, in which SnO₂ nanodots in-situ grow on the surface of g-C₃N₄ nanosheets. It shows the outstanding photocatalytic H₂ production activity relative to g-C₃N₄ under the visible light, which is due to the formation of 0D/2D heterojunction significantly contributing to the separation of photogenerated charge carriers. In particular, the H₂ production rate over the optimal SnO₂/g–C₃N₄–1 sample is 1389.2 μmol h⁻¹ g⁻¹, which is 6.06 times higher than that of g-C₃N₄ (230.8 μmol h⁻¹ g⁻¹). Meanwhile, the AQE value of H₂ production over the SnO₂/g–C₃N₄–1 sample reaches up to a maximum of 4.5% at 420 nm. This work develops a simple approach to design and fabricate g–C₃N₄–based 0D/2D heterojunctions for the high-efficiency H₂ production from water splitting.     

Effect of long range van der Waals interactions on hydrogen storage capacity and heat of adsorption in large pore silicas

The low temperature hydrogen adsorption capacity of mesopores silica aerogel was investigated and compared with that of other large pore silica based materials (MCM-41, HMS) within a range of surface area and large (2 nm) to very large (20 nm) pore sizes. The hydrogen uptake of the aerogel measured at pressure of 1 bar and a temperature of 77 K is around 2.5 times lower than that of MCM-41, although it has a comparable specific surface area (just 30% smaller). The explanation found is the relation between lower hydrogen heat of adsorption and larger pore size for the investigated materials, which leads to higher surface coverage in the smaller pores.     

Fabrication of 1D/2D CdS/CoSx direct Z-scheme photocatalyst with enhanced photocatalytic hydrogen evolution performance

In this work, we fabricate a 1D/2D heterojunction photocatalyst composed of n-type CdS nanorods and p-type CoS_x nanoflake. This photocatalyst achieves a hydrogen evolution rate of 9.47 mmol g^?1 h^?1, which is 13.7 times higher than that of pure CdS nanorods. Scanning Kelvin Probe, Mott-Schottky plots, UV–Vis absorption spectra and surface photocarrier orienting reaction results indicate that the enhanced photocatalytic performance of CdS/CoS_x is owing to the fabrication of direct Z-Scheme heterojunction system which greatly improves the utilization, migration and separation rate of photo-generated carriers. To the best of our knowledge, this work is the first time to describe a CdS/CoS_x direct Z-scheme system with 1D/2D nanostructure, which can expedite the transfer process of photogenerated carriers with strong redox energy to participate in photocatalytic reactions.     

Partial phosphating of Ni-MOFs and Cu2S snowflakes form 2D/2D structure for efficiently improved photocatalytic hydrogen evolution

2D Cu₂S snowflakes and 2D Ni-MOFs flakes were synthesized by hydrothermal method, and Ni-MOFs were calcined with sodium hypophosphite at 200 °C to form Ni-MOFs-P (Ni-MOFs/Ni₂P). In the physical mixing process, since the -formation temperature of Cu₂S is at 80 °C, the physical mixing temperature was controlled at 80 °C, which is advantageous for achieving a close 2D/2D contact. The results showed that 15 vol% TEOA with pH = 10 was used as sacrificent reagent under 5 W LED simulated visible light. 20 mg of EY was used as a photosensitizer. CNP60 had the best hydrogen evolution performance within 5 h, which was 3122.76 μmol g^?1 h^?1. The hydrogen evolution rate of CNP60 is 8.72 fold, 3.37 fold, and 91.85 fold faster than that of Ni-MOFs, Ni-MOFs-P, and Cu₂S, respectively. Ni-MOFs phosphating and Cu₂S loading can reduce the photocatalyst's photogenerated electron and hole recombination efficiency. This significant improvement was achieved through XRD, SEM, TEM, XPS, UTV-Visible DRS, transient photocurrent, steady-state fluorescence, short fluorescence, related substance reporting studies, radical hydroxyl trapping, and more. The results show that the 2D/2D assembled CNP can effectively enhance the ability to reduce H1, and a possible photocatalytic hydrogen production mechanism is proposed.     

On the applicability of different adhesion models in adhesive particulate flows

An adhesion map provides quantitative criteria for the appropriate selection of adhesion models applicable to a specific adhesive contact problem of fine particles in complex particulate flows. In this paper, three different general adhesion models are used to construct adhesion maps. The applicable regimes on the adhesion map for different approximate adhesion models are determined according to their underlying limitations. It is found that the choice of general model has limited influence on the structure of a constructed adhesion map. On the contrary, the regime of application for each approximate model is sensitive to the approximation level. A three-dimensional, more intuitive adhesion map based on physical parameters of particles is also built. Finally, recent applications of adhesion models in discrete element method (DEM) investigations of fine-particle flow dynamics are briefly discussed.     

Type-II van der Waals heterostructures of GeC,ZnO and Al2SO monolayers for promising optoelectronic and photocatalytic applications

Two-dimensional materials stacked via van der Waals (vdW) forces provide a revolutionary route toward high-performance optoelectronic and renewable energy devices. Here, we report vdW heterostructures (vdWHs) consisting of GeC, ZnO and Al₂SO monolayers on first-principles computations. GeC (ZnO)–Al₂SO vdWHs are both stable type-II semiconductors with indirect (direct) band gaps. This significantly suppresses the recombination of photogenerated charge carriers across the interface, making them promising for light detection and harvesting applications. Charge transfer from GeC (Al₂SO) layer to Al₂SO (ZnO) layer leads to p-doping in GeC (Al₂SO) and n-doping in Al₂SO (ZnO) of GeC (ZnO)–Al₂SO vdWHs. In contrast to pristine monolayers, higher carrier mobility promotes charge transfer to the surface and reduces carrier recombination in GeC (ZnO)–Al₂SO vdWHs. Further, the absorption spectra indicate redshift (blueshift) and reveal more solar light is absorbed by GeC (ZnO)–AlS₂O vdWHs in the visible (ultraviolet) region. The band edge positions suggest that GeC–Al₂SO vdWHs can reduce water into H₂ but fails to perform an oxidation reaction at pH = 0. More interestingly, ZnO–Al₂SO vdWHs can perform redox reactions, making them prominent for overall water-splitting reactions. Our computational findings provide a path for the design of vdWHs for future optoelectronic and photovoltaic devices.     

Light metal functionalized two-dimensional siligene for high capacity hydrogen storage: DFT study

In this work, the hydrogen storage capacities of two-dimensional siligene (2D-SiGe) functionalized with alkali metal (AM) and alkali-earth metal (AEM) atoms were studied using density functional theory calculations. One AM (Li, Na, K) or AEM (Be, Mg, Ca) atom was placed on the 2D-SiGe surface, and several H₂ molecules were placed in the vicinity of the adatom. The results demonstrate that the most favorable siligene site for the adsorption of Li, Na, K and Be atoms is the hollow site, while for the Mg and Ca atoms is the down site. The AM atoms are the only ones with considerable binding energies on the SiGe nanosheets. Pristine 2D-SiGe slightly adsorbs one H₂ molecule per hollow site and, therefore, it is not suitable for hydrogen storage. In some of the AM- and AEM-decorated 2D-SiGe, several hydrogen molecules can be physisorbed. In particular, the Na-, K- and Ca-functionalized 2D-SiGe can adsorb six hydrogen molecules, whereas Li and Mg atoms adsorbed three hydrogen molecules, and the Be adatom only adsorbed one hydrogen molecule. The complexes formed by hydrogen molecules adsorbed on the analyzed metal decorated 2D-SiGe are energetically stable, indicating that functionalized 2D-SiGe could be an efficient molecular hydrogen storage media.