Direct Z-scheme Photocatalyst Research Articles

Boosted charge separation via Ce2S3 over dual Z-scheme ZnO–Ce2S3–MnO2 core double-shell nanocomposite for the degradation of diverse dye pollutants

Herein, core double-shell direct dual Z-scheme ZnO–Ce2S3–MnO2 nanocomposite was synthesized via a hydrothermal route along with pure ZnO, Ce2S3, MnO2, and characterized by numerous characterization tools for application in synthetic dyes degradation. The XRD, Raman, and FTIR analyses have confirmed the nanocomposite formation. TEM images exhibited the core double-shell morphology with an average particle diameter of 81 nm and stacking of ZnO, Ce2S3, and MnO2. EDX confirmed the existence of desired elements in the grown composition. The varied oxidation states, presence of defects, and fast charge transfer were also revealed from XPS, PL, and EIS. The ZnO–Ce2S3–MnO2 nanocomposite has an optical energy bandgap of 2.84 eV, capable of decomposing harmful dyes with excellent efficiency, 99.81% MB, 97.62% MO, 88.5% MR, and 58.9% EY in 40 min sunlight exposure. The effect of several operating parameters is also observed and obtained results showed the optimal catalyst dose was 20 mg, pH of 8, and dye concentration of 10 ppm. The scavenger's experiment suggests that •O2− and •OH are the main active radicals in the photodegradation reaction which is also evident in the dual Z-scheme formation. The MnO2 and ZnO layers covered the Ce2S3 (core) and dual Z-scheme formation allows rapid kinetics of redox reaction and provides plenteous channels for transfer of photo-generated charge carriers during photocatalysis. Thus, core double-shell direct dual Z-scheme photocatalysts having inorganic components could be an excellent choice for photocatalysis at the industrial level, particularly for water purification.

GeC/SnSe2 van der waals heterostructure: A promising direct Z-scheme photocatalyst for overall water splitting with strong optical absorption, high solar-to-hydrogen energy conversion efficiency and superior catalytic activity

To alleviate the energy crisis and achieve green energy conversion, the heterojunctions that can be applied to the photocatalytic decomposition of water have attracted attention. In this paper, we design a novel two-dimensional GeC/SnSe2 heterostructure and investigate in detail the structural stability, electronic characteristics, photocatalytic activity and optical behavior as well as the effects due to the applied strain based on the first-principles. Firstly, the most stable γ-stacking mode is determined by combining energy comparison, thermodynamic and dynamic studies. Second, the analysis of electronic properties demonstrates that the GeC/SnSe2 heterostructure exhibits a type-II energy band arrangement and a direct Z-scheme photocatalytic mechanism. This pivotal aspect enhances the separation of photogenerated carriers at the interface and facilitates the active participation of the most proficient materials in oxidation-reduction processes during photocatalytic hydrolysis reactions. The hydrolysis reaction's Gibbs free energy shift demonstrates the GeC/SnSe2 heterostructure's superior photocatalytic activity in neutral and alkaline environments and can spontaneously carry out the overall hydrolysis reaction, and this outstanding ability is not affected by the −4% to 4% strain range. In addition, the GeC/SnSe2 heterostructure has outstanding solar-to-hydrogen efficiency (58.18%) and excellent light absorption capability (up to 4×105cm−1) within visible light. The implications of these discoveries point towards the direct Z-scheme GeC/SnSe2 heterostructure holds promise as an excellent candidate for photocatalytic water splitting applications.

Influence of metal ions (Me: Fe, Cu, Co, Ni, Mn, Cr) on direct Z-scheme photocatalysts CN/Me-BTC on the degradation efficiency of tetracycline in water environment

BackgroundThe World Health Organization (WHO) reports that antibiotic resistance contributes to approximately 700,000 deaths yearly, with estimate suggesting a rise to 10 million deaths over the next 35 years. MethodsIn this study, direct Z-scheme heterojunction photocatalysts CN/Me-BTC (CN: graphite carbon nitride, Me: metal ions, BTC: benzene-1,3,5-tricarboxylic acid) were successfully synthesized using a hydrothermal combined microwave method, eliminating the need for toxic solvents and featuring a short crystallization time and low reaction temperature. Significant findingsThe study also explores the influence of various metal ions (Fe, Ni, Co, Mn, Cr, and Cu) on the morphological, physicochemical properties, and photocatalytic efficiency of tetracycline (TC) degradation. The CN/Me-BTC photocatalysts exhibit remarkable characteristics, including high visible light absorption, high surface area, low recombination rate between electrons and holes, and fast charge transfer ability.Among the synthesized photocatalysts, CN/FeBTC stands out with the highest efficiency in TC degradation (97.18 %) and degradation rate (decay constant k = 0.0197 min−1), surpassing CN by four times. The study comprehensively investigates factors influencing the TC degradation process, including catalyst mass, pH, antibiotic concentration, participating radicals, anions, and water sources. The mechanism of the photocatalytic process is elucidated based on radical quenching experiments and electrochemical properties.

Theoretical design of Sc2CF2/Ti2CO2 heterostructure as a promising direct Z-scheme photocatalyst towards efficient water splitting

Van der Waals (vdW) heterostructure catalysts with the direct Z-scheme charge transfer path are highly expected for photocatalytic water splitting to address the energy crisis. In this work, the novel Sc2CF2/Ti2CO2 heterostructure has been developed and its photocatalytic utility was evaluated based on the first-principles method. Results indicate the heterostructure is an indirect semiconductor with improved carrier mobilities and absorption. The transfer of photogenerated carriers in this heterostructure follows the Z-scheme path, and the band edge positions confirm its suitability for water splitting. More importantly, the change in Gibbs free energy indicates that solar energy can drive water splitting in Sc2CF2/Ti2CO2 heterostructure with an attractive solar-to-hydrogen efficiency of 41.7%. Besides, biaxial tensile strain can turn Sc2CF2/Ti2CO2 heterostructure into a direct semiconductor, while its photocatalytic performance can be improved. In brief, all findings prove the potential of Sc2CF2/Ti2CO2 heterostructure as a promising direct Z-scheme photocatalyst for efficient water splitting.

Janus PtSSe-based van der Waals heterostructures for direct Z-scheme photocatalytic water splitting

The semiconductor photocatalysts based on van der Waals heterostructures (vdWHs) and direct Z-scheme mechanism are viable candidates for water splitting using sunlight. In this study, we exploit the combined effects of the inherent dipole in a Janus PtSSe monolayer and the intrinsic electric field present at the interface of Janus PtSSe-based vdWHs for water splitting. These vdWHs exhibit type-II band edge position, narrow band gap and intrinsic electric fields, establishing them as prototypical direct Z-scheme systems. Remarkably, the density functional theory-based results find the potential drop of ∼0.2–3.2 eV across the interface of vdWHs, promoting the interlayer photogenerated carrier's recombination while suppressing the intralayer charge transfer, which leads to a direct Z-scheme charge transfer pathway with robust redox capabilities. In conjunction with redox reactions, the built-in electric field at the interface generates sufficient driving force for the photogenerated carrier's separation. Also, these Janus PtSSe-based vdWHs possess exceptional abilities in capturing visible light with high solar-to-hydrogen (STH) conversion efficiency. The results obtained from this study are important to designing efficient direct Z-scheme photocatalysts for splitting water under sunlight and offer valuable insights for potential commercial implementations.

Recent advances in ternary Z-scheme photocatalysis on graphitic carbon nitride based photocatalysts.

Due to its excellent photocatalytic performance over the last few years, graphitic-like carbon nitride (g-C3N4) has garnered considerable notice as a photocatalyst. Nevertheless, several limitations, including small surface area, the rates at which photo-generated electrons and holes recombine are swift, and the inefficient separation and transport of photoexcited carriers continue to impede its solar energy utilization. To overcome those limitations in single-component g-C3N4, constructing a heterogeneous photocatalytic system has emerged as an effective way. Among the various studies involving the incorporation of hetero composite materials to design heterojunctions, among the most promising approaches is to assemble a Z-scheme photocatalytic configuration. The Z-scheme configuration is essential because it facilitates efficient photocarrier separation and exhibits superior redox ability in separated electrons and holes. Moreover, ternary composites have demonstrated enhanced photocatalytic activities and reinforced photostability. Ternary Z-scheme heterostructures constructed with g-C3N4 possess all the above-mentioned merits and provide a pioneering strategy for implementing photocatalytic systems for environmental and energy sustainability. A summary of the latest technological advancements toward design and fabrication in ternary all-solid-state Z-scheme (ASSZ) and direct Z-scheme (DZ) photocatalysts built on g-C3N4 is presented in this review. Furthermore, the review also discusses the application of ternary Z-scheme photocatalytic architecture established on g-C3N4.

Te-vacancy defect triggering photocatalytic overall water splitting for MoTe2/GeN Z-scheme heterostructure

Developing proper semiconductor photocatalysts is urgently needed to solve energy and environmental crises. Especially, photocatalysts for water splitting with a Z-scheme mechanism are desirable materials. Herein, a two-dimensional VTe-MoTe2/GeN heterostructure (VTe-HS), including single Te vacancy, is theoretically proved to function as a direct Z-scheme photocatalyst with the wide light-harvesting range, the effective spatial separation for carriers, and the high catalytic activity for water splitting. An enhanced optical absorption coefficient of 105 cm−1 is observed and the absorption edge (∼1.0 eV) is red-shifted into the infrared light region. Separating photogenerated electron–hole pairs enhances the photocatalytic efficiency due to the staggered band alignment. Interlayer charge migration of about 0.154 electrons induces an intrinsic built-in electric field in the heterostructure, allowing forming the Z-scheme mechanism with a reduction potential of –4.01 eV and an oxidation potential of –7.13 eV. Gibbs free energies confirm that water redox reactions can proceed spontaneously under sunshine. Moreover, the Heyrovsky reaction is kinetically more favorable than the Tafel reaction because of a little energy barrier (0.071 eV). These features show that the VTe-HS is a desirable water-splitting photocatalyst, providing a valuable clue to constructing high-efficiency photocatalysts.

The SnC/WS2 vdW heterojunction: A prospective direct Z-scheme photocatalyst for overall water decomposition with high STH efficiency and catalytic activity

Searching for an advanced photocatalyst is a solution to the global energy scarcity and environmental problem. In this paper, we construct a SnC/WS2 heterojunction and its structural, electronic, optical and photocatalytic properties have been investigated by first-principles calculations. The SnC/WS2 heterojunction exhibits thermodynamic stability, with a type II (staggered) energy band structure and an indirect bandgap of 1.393 eV. A built-in electrical field with direction from SnC layer to WS2 layer is formed together with a band bending in interface region. The SnC/WS2 heterojunction is a direct Z-scheme photocatalyst supporting overall water decomposition, allowing a reductive reaction to take place in the conduction band of the SnC layer to produce H2 and an oxidative reaction in the valence band of the WS2 layer to produce O2. Meanwhile, the light absorption of the SnC/WS2 heterojunction is superior to that of the two single layer materials, with the highest absorption peak 5.3 × 105 in visible light region and a solar-to-hydrogen efficiency of 42 %. Furthermore, the Gibbs free energy calculations demonstrate the high catalytic activity of the SnC/WS2 heterojunction for redox reactions. The findings reveal that the SnC/WS2 heterojunction is a super-efficient direct Z-scheme photocatalyst for overall water splitting.

Direct Z-scheme GeH/InSe heterostructure with high solar-to-hydrogen efficiency for photocatalytic water splitting

The stability, electronic structures and photocatalytic applications of GeH/InSe heterostructure are studied through first-principles calculations. The GeH/InSe heterostructure can be used as a direct Z-scheme photocatalyst for overall water splitting due to the influence of the built-in electric field and the interface band bending. The heterostructure exhibits a lower exciton binding energy than their individual constituents, indicating the effective separation of electron-hole pairs. Electron mobilities along transport directions are two orders of magnitude greater than hole mobilities, which further prompts the carriers separation rate. The heterostructure’s solar-to-hydrogen efficiency is 24.72 % at pH = 0, indicating great application prospects in photocatalysis.

Sonochemically assisted fabrication of highly photoactive novel ZnO/MoO3 binary nanotubes anchored with Bi2O3 nanosheet for solar light-driven photocatalytic activity

In this work, we present the fabrication of a direct Z-scheme photocatalyst, ZnO/MoO3/Bi2O3 by using a sonochemical-assisted biochemical (leaf extract of Moringa oleifera) process. The structural, surface and morphological characteristics of the manufactured composite were comprehensively studied by using various techniques including UV–Visible spectroscopy, X-ray diffraction, FTIR, SEM/EDX analysis, HRTEM imaging, XPS for chemical composition investigation, and BET surface area analysis. Our findings reveal that the nanotubes of ZnO/MoO3 are exquisitely aligned and interconnected well with Bi2O3 sheets which can be ascribed to the effective prevention of photoinduced electron-hole (e−-h+) pairs recombination. Moreover, the ternary hybrid possesses low band gap energy of 2.26 eV which suggest that sensitivity toward visible light and a large surface area, thereby increasing the active sites on its surface. ZnO/MoO3 with Bi2O3 enhances interfacial electron translocation efficiency, leading to a slower recombination rate of hole-electron pairs. Consequently, the one-pot combinative synthesis demonstrates a synergistic effect on the separation rate of active charge carriers, resulting in improved production and transmission of photo-excited electrons consequently enhancing its photocatalytic activity. In contrast to ZnO, MoO3, Bi2O3 and ZnO/MoO3, the ZnO/MoO3/Bi2O3 composite exhibited an impressive 98.8 % degradation efficiency of malachite green (MG) dye within 48 min under direct sunlight radiation, under optimized conditions (pH 13, 75 mg photocatalyst dose). The photocatalytic degradation process exhibited a rate constant of 0.090 min−1, following first-order reaction kinetics. Additionally, inhibitor studies allowed us to propose a mechanism that highlights the significant contributions of h+ (holes) and •O2− in the photocatalytic process.

Interfacial electric field competition in strain-modulated MoSTe/Hf2CO2: Inducing a direct-Z scheme charge transfer pathway for overall water splitting

The key to high-performance photocatalysts is efficient charge separation and easy regulation. A two-dimensional (2D) MoSTe/Hf2CO2 heterojunction has been proposed using density-functional theory (DFT), and the charge transfer path of the direct-Z scheme has been realized in the presence of strain. Importantly, the MoSTe/Hf2CO2, with its abundant tunability, is able to effectuate the transition from Type–II–A → Type-I → Type–II–B → direct Z-scheme → Type-III. In particular, under +2% and +3% biaxial strains, the band gaps of MoSTe/Hf2CO2 heterojunction are 0.335 and 0.024 eV, respectively, smaller than those of conduction band offset (CBO) and valence band offset (VBO), which favors the recombination of interlayer carriers and thus the formation of direct Z-scheme heterojunctions. While the charge transfer at the interface is subjected to two interfacial electric fields (IEF), IEFMoSTe and IEFInterface, which have obvious competition, the tensile strain leads to the enhancement of the interlayer coupling, which in turn strengthens the competitive advantage of the IEFInterface of the heterojunction. Moreover, the Gibbs free energy in hydrogen evolution reaction (HER) of the MoSTe/Hf2CO2 at a strain of +3% is very near to 0, meeting the requirements for an ideal photocatalyst. In this study, not only is a high-performance direct-Z scheme photocatalyst that can undergo overall water splitting proposed but also the abundant tunability of this heterojunction will have great application prospects in optoelectronic devices.

Fabrication of a Z-scheme Bi2MoO6/NiFe layered double hydroxide heterojunction for the visible light-driven degradation of tetracycline antibiotics

Heterojunction catalysts offer promising potential for efficient and sustainable remediation of polluted environments. In this study, Z-scheme Bi2MoO6/NiFe layered double hydroxide (BMO/NiFe) heterojunction catalysts were synthesized using solvothermal process. The surface morphology, crystalline structure, and photochemical characteristics of the synthesized photocatalyst were analyzed by several spectroscopic and electron microscopy methods. BMO, NiFe and BMO/NiFe were efficiently utilized for tetracycline (TC) antibiotics degradation under visible light irradiation. The experimental findings suggest that the BMO/NiFe15 heterojunction catalyst greatly enhances the TC degradation rate to 95 % under 300 W visible light irradiation for 120 min. The rate constant of 0.0219 min−1 indicates a rapid degradation process following pseudo first-order kinetics. Furthermore, the effect of active free radicals, the recyclability of the catalyst and the photocatalytic degradation mechanism of TC were proposed. This novel method opens up possibilities for creating advanced photocatalysts, which can effectively degrade TC in water bodies, addressing the urgent need for its removal from aquatic environments. The present work serves as a primary pathway to design and develop efficient Bi2MoO6-based direct Z-scheme photocatalysts with promising applications in simultaneous wastewater degradation with hydrogen evolution.

A bicomponent synergistic MoxW1-xS2/aluminum nitride vdW heterojunction for enhanced photocatalytic hydrogen evolution: a first principles study.

The coupling of two-dimensional van der Waals heterojunctions is an effective way to achieve photocatalytic hydrogen production. This paper designs the MoxW1-xS2/AlN (x = 0, 0.25, 0.5, 0.75, 1) van der Waals heterojunction as a possible photocatalytic material. By using first-principles calculations, the effects of different Mo/W ratios on the band gap and photocatalytic hydrogen production performance of heterojunctions were investigated. The results show that the heterojunction is a direct Z-scheme photocatalyst and can achieve overall water splitting. By calculating the absorption spectrum, it is found that the heterojunction has a wider visible light absorption range when the bimetal is added, and there is still a strong absorption peak at 615 nm. With the increase of the Mo atom ratio, the absorption spectrum is red-shifted. The Gibbs free energy of the two-component Mo0.5W0.5S2/AlN heterojunction is only -0.028 eV. Our work provides a new perspective for the modification of 2D transition metal dichalcogenide photocatalytic heterojunctions.

The direct Z-scheme character and roles of S vacancy in BiOCl/Bi2S3-(001) heterostructures for superior photocatalytic activity: a hybrid density functional investigation.

Given some current speculations and controversies regarding the type of BiOCl/Bi2S3-(001) heterostructure in experiments, it is of great importance to clarify these controversies and further explain the relevant experimental results. In this work, based on first-principles hybrid density functional calculations, it is verified that the BiOCl/Bi2S3-(001) heterostructure is a direct Z-scheme photocatalyst with high photo-generated carrier separation efficiency and strong redox ability that can react with O2 and OH- to produce photocatalytic active species of superoxide ions (˙O2-) and hydroxyl radicals (˙OH), respectively. This is consistent with the experimental findings and explains the excellent photocatalytic performance of the BiOCl/Bi2S3-(001) heterostructure in experiments. Besides, excitingly, it is found that the optical absorption, built-in electric field intensity, interlayer recombination probability, hydrogen evolution reaction ability, and the difference in electron-hole mobility are further enhanced via S vacancy introduction in BiOCl/Bi2S3-(001). Therefore, the significant roles of S vacancy in further improving the photocatalytic properties of the BiOCl/Bi2S3-(001) heterostructure are profoundly revealed. This work can provide valuable theoretical insights for designing the superior direct Z-scheme BiOCl/VS-Bi2S3-(001) heterostructure with promising photocatalytic properties.

PtS2/GeC van der Waals heterostructure: a promising direct Z-scheme photocatalyst with high solar-to-hydrogen energy conversion efficiency for overall water splitting under acidic, alkaline, and neutral conditions and in large-strain regions

In this study, first-principles calculations were used to investigate in detail the structural, electronic, optical, and photocatalytic properties of PtS2/GeC heterostructures.

Engineering direct Z-scheme GCN/ bimetallic-MOF heterojunctions as efficient and recyclable photocatalysts for enhancing degradation of RR 195 under visible light

Direct Z-scheme heterojunction photocatalyst GCN/M-FeBTC (M: Ni, Co, Cu, Zn, Mn; BTC: 1,3,5-benzenetricarboxylate, GCN: graphitic carbon nitrides) were synthesized by in-situ hydrothermal method assisted using microwave. GCN/M-FeBTC materials exhibit excellent photocatalytic performance with nearly 100 % of reactive red 195 (RR-195) being removed after 30 min under direct sunlight irradiation. Tests for reactive radicals have shown that holes (h+) and superoxide radicals (•O2–) close a major function in the removal of RR-195. Based on the band structure (BS) of the material, a direct Z-scheme heterojunction photocatalyst mechanism has been proposed. The effects of catalyst mass, pH and RY-145 concentration on the photocatalytic activity of GCN/Mn-FeBTC materials were also researched. The innovation of the photocatalytic activity of the GCN/Mn-FeBTC materials may be due to the synergistic combination of factors such as: (i) the high surface area; (ii) visible light absorption and efficient splitting of electron (e–) and h+; (iii) increased oxygen vacancies and defects; (iv) shortening of charge transport distances. The decomposition pathway of RR-195 was determined based on liquid chromatography mass spectrometry (LC-MS) analysis. Chemical oxygen demand (COD), biological oxygen demand (BOD) and total organic carbon (TOC) show high mineralization potential for the degradation of RR-195 on direct Z-scheme photocatalysts GCN/M-FeBTC.

Visible-Light Photocatalytic Overall Water Splitting on a B4C3/CxNy Z-Scheme Heterojunction: Role of Ultrafast Carrier Recombination-Transfer Kinetics.

Herein, combining density functional theory (DFT) calculations with nonadiabatic molecular dynamics (NAMD), we built a computational framework to rationally screen from a series of 2D conjugated carbon nitrides (CNs) to match with B4C3, resulting in the excellent direct Z-scheme photocatalyst (B4C3/C6N6) for overall water splitting (OWS). Studies on interface engineering and ultrafast dynamics of carrier recombination-transfer show that in the B4C3/C6N6 system, compared with the slower interlayer migration process of carriers, strong nonadiabatic coupling and longer quantum decoherence time accelerates weak carrier interlayer recombination on a subpicosecond time scale, enabling simultaneous triggering of hydrogen evolution reaction (HER) with ΔG = -0.23 eV and spontaneous oxygen evolution reaction (OER) in the absence of sacrificial or cocatalysts. In general, our work will promote the design of efficient direct Z-scheme photocatalysts from an ultrafast dynamics perspective.

Hydrothermal synthesis of Z-scheme photocatalyst Zn2SnO4-g-C3N4 for efficient tetracycline antibiotic removal

Photocatalysis is a promising green technique to eliminate pollutants for environmental remediation so that the design of proficient photocatalyst stands on the cutting edge of material science. In this work, the visible light-responsive Zn2SnO4-g-C3N4 (ZSC) photocatalyst is synthesized using a simple one-step hydrothermal method without any surfactant. The physical and chemical characteristics of the synthesized composites are investigated. The ZSC composites demonstrate significant improvement in visible-light driven photocatalytic performance towards the degradation of tetracycline antibiotics. The formation of a Z-scheme heterojunction plays a crucial role in enhancing the photocatalytic performance of the composites. This work provides the design and preparation of direct Z-scheme photocatalysts using a simple hydrothermal method for environmental remediation.

Rational design of SiC/SnSSe heterostructure for efficient photovoltaic and photocatalytic applications

The search for highly efficient and eco-friendly photocatalysts and photovoltaic solar cells is now in progress, however, it still remains challenging. By first-principles calculations, we demonstrate that Janus SiC/SnSSe van der Waals heterostructures (vdWHs) with a typical type-II band alignment possess great potential in photocatalytic and photovoltaic applications. An intrinsic electric field induced by the Janus feature of SnSSe alongside an interfacial built-in electric field caused by charge transfer from SiC to SnSSe monolayer significantly fosters spatial separation of photogenerated electron-hole pairs in two layers. Since the reduced bandgap of the vdWHs promotes an enhancement of optical absorption in the visible and even infrared regions in comparison with that of their constituting monolayers, the solar-to-hydrogen conversion efficiency reaches as high as 41.5 %, making it a highly efficient photocatalyst. The high photoresponsivity in the visible region endows the proposed system with a powerful potential for photovoltaic applications. Besides, we also find that the optical absorption and photocurrent can be effectively tuned by applying biaxial strains. For instance, the latter increases to 31 % at 4 % tensile strain. These findings provide new prospects for designing direct Z-scheme photocatalysts and photovoltaic devices based on vdWHs.

AlSb/ZrS2 heterojunction: A direct Z-scheme photocatalyst with high solar to hydrogen conversion efficiency and catalytic activity across entire PH range

Using the First principles method, the electrical, optical, and photocatalytic characteristics of AlSb/ZrS2 van der Waals heterojunctions (vdwH) with direct Z-scheme photogenerated electron transfer mechanism were calculated in this study. The inherent type-II band structure, the built-in electric field that facilitates photogenerated carrier separation, and the high mobility of electrons and holes along the x and y axes all contribute to the strong photocatalytic activity. Furthermore, the AlSb/ZrS2 van der Waals heterojunction has better light absorption performance than monolayers, with a light absorption coefficient of 4.7 × 105 cm−1 at 500 nm and a solar to hydrogen efficiency of 25.81%. Meanwhile, the breakdown reaction of heterojunctions for water can be spontaneously reacted under the light, according to the free energy calculations of the Hydrogen Evolution Reaction (HER) and Oxygen Evolution Reaction (OER) processes. Unexpectedly, adding biaxial strain to the heterojunction allows for effective band gap and light absorption coefficient adjustments. and the photolysis reaction of water can be realized in the whole PH range within a suitable strain range. The AlSb/ZrS2 van der Waals heterojunction is expected to be a promising candidate for Z-scheme heterojunction photocatalysts for the whole hydrolysis in the future.