Splitting Properties Research Articles

Regulating electron-spin state enables enhanced electrocatalytic water splitting properties in bimetallic sulfides

Bimetallic sulfides feature low-cost, excellent conductivity, and tunable electronics, exhibiting promising applications in energy storage and conversion. Bimetallic sulfides with sulfur vacancies are synthesized and named NiFeS-NF-x (x means the added volume of H2O2 during the hydrothermal process). NiFeS-NF-150 delivers a low overpotential of 171 mV for OER as well as a low overall water-splitting potential of 1.541 V at 10 mA cm−2 in an alkaline electrolyte. The excellent intrinsic activity of NiFeS-NF-150 can be ascribed to its ideal Ni2+/Ni3+ ratio and moderate eg electron filling of Ni. The optimized electron-spin state of NiFeS-NF-150 balances the adsorption of *O2 and the hydrogenation of *OH, declining the energy barrier of the rate-determining step and accelerating OER. Moreover, NiFeS-NF-150//NiFeS-NF-150 indicates excellent stability at 10 mA cm−2 operating for 36 h and nearly 100 % Faradaic efficiency. The excellent electrocatalytic properties compared with other reported Ni-based catalysis indicate that this composition is a promising catalyst for water splitting.

Preparation of Co-W-P-O/NF catalyst with crystalline-amorphous phase structure by electrodeposition and study on its water splitting properties

The development of renewable clean energy is imminent as global warming and environmental pollution become more serious issues today. Hydrogen energy has been widely studied as an ideal green energy source. Among several common hydrogen production methods, hydrogen production by electrolysis of water is considered an efficient, environmentally friendly, and sustainable hydrogen production strategy. Transition metal phosphates have outstanding electrocatalytic conductivity and high catalytic efficiency, thus exhibiting catalytic effects similar to noble metals. To further enhance the catalytic activity of the transition metal phosphates, in this paper, the cauliflower-like Co-W-P-O4/NF catalyst based on three-dimensional nickel foam was prepared by the method of element doping. The catalyst exhibited good bifunctional catalytic activity in alkaline solution. The prepared Co-W-P-O4/NF has a unique crystalline-amorphous phase structure with abundant active sites at the interface. In addition, W atoms can interact with Co atoms to co-optimise the electronic structure, enabling the Gibbs free energy of hydrogen adsorption (ΔGH*) to be close to 0, which is conducive to improving the performance of water electrolysis. To achieve a current density of 10 mA·cm−2, the Co-W-P-O4/NF required overpotentials of 42.1 mV for HER and 348.2 mV for OER in 1 M KOH solution, with the Tafel slopes being 48.0 and 83.6 mV·dec−1, respectively. When Co-W-P-O4/NF was used as both cathode and anode for water splitting, the two-electrode electrolyzer could achieve 10 mA·cm−2 with only 1.62 V, along with good stability.

Programmable inverse-designed acoustic coding metasurfaces for multifunctional broadband reflection

In this paper, we develop tunable reflection-type broadband acoustic coding metasurfaces (BACMs) using a bottom-up topology optimization method. These metasurfaces enable flexible configuration switching between the antiphase coding units of “0” and “1” across a wide frequency range through electromagnetic regulation. By introducing a customized dispersion design, the optimized structure exhibits broadband properties. The optimized coding units consist of irregular air channels and connected air cavities. The coding bits of “0” and “1” show a constant opposite phase difference over a wide frequency range through the coupling resonances. By adjusting the electromagnets, arbitrary coding sequences in the BACMs can be rapidly reconstructed. We numerically and experimentally demonstrate the acoustic focusing and splitting properties within the frequency range of 2.2 kHz–4.4 kHz.

Ideal two-dimensional quantum spin Hall insulators MgA2Te4 (A = Ga, In) with Rashba spin splitting and tunable properties.

For decades, topological insulators have played a pivotal role in fundamental condensed-matter physics owing to their distinctive edge states and electronic properties. Here, based on in-depth first-principles calculations, we investigate the MgA2Te4 (A = Ga, In) structures belonging to the MA2Z4 2D material family. Among them, the topological insulator MgGaInTe4 exhibits band inversion and a sizeable bandgap of up to 60.8 meV which satisfies the requirement for room-temperature realization. Under the spin-orbit coupling effect, MgGaInTe4 with inversion asymmetry undergoes Rashba spin splitting. The Rashba-like and Dirac-type edge states emerge from different terminals along (010) for MgGaInTe4. The external vertical electric field is verified to modulate the inverted bandgap and topological state of MgGaInTe4 by converting a nontrivial state to a trivial state and MgIn2Te4 with the original trivial state to a nontrivial one. Accordingly, MgGaInTe4 and MgIn2Te4 have significant potential for application in topological quantum field-effect transistors. Our research identifies that the MgA2Te4 (A = Ga, In) structures have huge potential to be candidate 2D materials for spintronics and topological quantum devices.

Unravelling the band splitting origin in bulk and 2D distorted α-CsPbI3 perovskite.

Organic-inorganic hybrid perovskites have demonstrated versatile functionalities for optoelectronic, spintronic, and other applications. This Research focuses on the impact of structural distortion on band splitting and spintronic properties of bulk and 2D α-CsPbI3 for the first time. CsI- and PbI2-slabs were considered to reveal the role of surface termination on band splitting. It was shown that displacements in different site symmetries can lead to various band splittings. Finally, to adjust the band splitting, the external field was considered. The results unravel the polarization compensation owing to the distortion.

Two-dimensional multifunctional metal-organic frameworks with large in-plane negative Poisson ratios and photocatalytic water splitting properties.

Auxetic materials with multifunctional properties are highly sought after for application in modern nano-devices. However, the majority of reported inorganic auxetic materials exhibit low negative Poisson's ratios (NPR), poor flexibility, and limited functionality. In this study, we employ density-functional-theory (DFT) first-principles simulations to design a series of two-dimensional (2D) metal-organic frameworks (MOFs) M2C4X4 (M = Cu, Ag, Au; X = O, S, NCN) that display intriguing auxetic behavior, superior flexibility and appropriate photocatalytic water-splitting properties. These M2C4X4 MOFs are assembled from carbon tetragon motifs and exist in both cis- and trans-isomer forms, with the NPR ranging from -0.17 to -0.90. Notably, trans-Cu2C4(NCN)4 exhibits a high NPR of -0.90, while cis-Cu2C4(NCN)4 achieves an NPR of -0.67. Both isomers demonstrate excellent flexibility, characterized by ultra-low Young's modulus and high fracture strengths. Furthermore, their direct band gaps, strong light-harvesting capabilities, and long excited-state lifetimes make them promising candidates for the photocatalytic oxygen evolution reaction in water. These results provide a viable strategy for the design and synthesis of novel optoelectronic multifunctional materials.

First-principles studies on the electronic and photocatalytic water splitting properties of surface functionalized Y2C-based MXenes.

Recently, MXenes, an emerging family of two-dimensional (2D) materials, have attracted increasing interest for photocatalytic water splitting due to their various excellent physical and chemical properties, such as large specific surface area, good hydrophilicity, and remarkable light absorption ability. However, the photocatalysts of MXenes with symmetric structures are limited by rapid recombination of photo-generated carriers and the prerequisite of a large band gap no less than 1.23 eV. Differently, Janus MXenes with different surface functional groups facilitate the separation of photo-generated electrons and holes with the help of the intrinsic electric field. And, at the same time, there is no prerequisite for the band gap of Janus MXene photocatalysts as long as they possess appropriate band edge positions. Here, we explored the structural, electronic and photocatalytic water splitting properties of symmetric Y2CT2 and Janus Y2CTT' MXenes (T, T' = H, F, Cl, OH) using the density functional theory (DFT) method. Our calculations show that all the investigated Y2CT2 are not suitable photocatalysts for photocatalytic water splitting at all pH values (pH = 0, 7, and 14). In contrast, all the investigated Janus Y2CTT' MXenes are good water splitting photocatalysts with high optical absorption coefficients and remarkable solar-to-hydrogen (STH) efficiencies larger than 18% at pH = 14. Moreover, the STH efficiencies are larger than 18% even at all investigated pH values for Y2CHCl (18.5-22.6%), Y2 CFCl (∼18.7%), and Y2 C(OH)Cl (∼19.4%). Based on the first-principles calculations, we here for the first time propose an easy strategy to design Janus MXene photocatalyst candidates with possible high STH efficiency according to the electronic properties of their symmetric counterparts. Our study is helpful for the future design of Janus MXenes and more generally Janus 2D photocatalysts for water splitting with high STH efficiency.

Two-dimensional tetragonal AlOX (X = Cl, Br, or I) monolayers with promising photocatalytic performance: first-principles investigations.

It is of great significance to search for new two-dimensional materials with excellent photocatalytic water splitting properties. Here, the AlOX (X = Cl, Br, or I) monolayers were constructed to explore their electronic and optical properties as a potential photocatalyst and mechanism of high photocatalytic activity by first principles calculations, for the first time. The results show that the AlOX (X = Cl, Br, or I) monolayers are all dynamically and thermodynamically stable. It is found that the AlOI monolayer exhibits visible optical absorption with a 538 nm absorption band edge, due to its direct band gap of 2.22 eV. Moreover, an appropriate band edge potential ensures its excellent reduction-oxidation (redox) ability. The asymmetry of crystals along different directions results in a noncoplanar HOMO and LUMO as well as an anisotropy effective mass and favors the separation of photogenerated carriers. These findings present the potential of the AlOX (X = Cl, Br, or I) monolayers as photocatalysts.

Dual functionality of the BiN monolayer: unraveling its photocatalytic and piezocatalytic water splitting properties.

To achieve scalable and economically viable green hydrogen (H2) production, the photocatalytic and piezocatalytic processes are promising methods. The key to successful overall water splitting (OWS) for H2 production in these processes is using suitable semiconductor catalysts with appropriate band edge potentials, efficient optical absorption, higher mechanical flexibility, and piezoelectric coefficients. Thus, we explore the bismuth nitride (BiN) monolayer using density functional theory simulations, revealing intriguing catalytic properties. The BiN monolayer is a semiconductor with an indirect electronic bandgap (Eg) of 2.08 eV and displays excellent visible light absorption (approximately 105 cm-1). Detailed analyses show that the band edges satisfy the redox potential for photocatalytic OWS via biaxial strain engineering and pH variation. Notably, the solar to hydrogen conversion efficiency (ηSTH) for the BiN monolayer can reach 17.18%, which exceeds the 10% efficiency limit of photocatalysts for economical green H2 production. The obtained in-plane piezoelectric coefficient of e11 = 16.18 Å C m-1 is superior to widely studied 2D materials. Moreover, the generated piezopotential under oscillatory strain stands at 28.34 V, which can initiate the water redox reaction via the piezocatalytic mechanism. This originates from the mechanical flexibility coupled with higher piezoelectric coefficients. The result highlights the BiN monolayer's potential application in photocatalytic, piezocatalytic, and photo-piezo-catalytic OWS.

Photovoltaic-enhanced water splitting properties of low-temperature-synthesized BiVO4 photoanode films.

The fabrication of photoelectrodes on indium tin oxide (ITO) glass at low temperatures poses a significant challenge due to the inherent instability of ITO at reduced temperatures, while the inexpensive production of high-functionality photoanode technology is a critical determinant facilitating large-scale photovoltaic conversion in water splitting. In this work, highly efficient BiVO4 (BVO) photoanodes with different thicknesses were grown on ITO glass at a low temperature by the sol-gel spin coating method. Pure BVO photoanode, enriched with nanostructures, exhibits a current density of 2.25 mA cm-2 (@1.23 V vs. RHE) under AM-1.5G illumination. The photovoltaic effect induces a continual oxygen evolution reaction at zero bias voltage on the photoanode, resulting in a photocurrent density of 0.04 mA cm-2 at zero bias. This study not only evaluates the feasibility of the large-scale fabrication of a photoanode from economic considerations but also presents potential for water splitting properties of the BVO photoanode.

Synoptic, dynamical and microphysical properties for splitting and non-splitting hailstorms

Understanding storm splitting is of great importance for improving severe weather prediction and risk management. To further understand the mechanisms that cause hailstorm splitting, synoptic, dynamical and microphysical properties for a splitting hailstorm occurred on 19 June 2017 and a non-splitting hailstorm on 16 July 2014 in Beijing in the middle latitudes are investigated and compared based on synoptic maps, radar and sounding observations, as well as a three-dimensional cloud model with hail-bin microphysics. The results indicate that both hailstorms occurred under conditions with quite similar synoptic patterns, a tilting westerly trough at 500 hPa and a cold vertex at 700 hPa, and a clockwise-curved hodograph. However, the intensities of the westerly trough and low-level vertical wind shear were much stronger for the splitting hailstorm case than those for the non-splitting hailstorm case, so that the interactions between dynamical and microphysical processes in the splitting storm are also much stronger. It is found that for the splitting storm case the strong low-level vertical wind shear can cause large asymmetric pressure perturbation, pressure gradient forces and selective development in the storm and induce an obvious main updraft core splitting in the developing stage. The descending of high graupel/hail loading in the stable tropopause and lower stratospheric layer can excite strong downward propagating gravity waves (GWs) that induce a rapid storm splitting in the mature and decaying stages. In contrast, for the non-splitting storm, the relevant processes in the developing stage and the GWs excited by the descending of graupel/hail in the mature and decaying stages are too weak to cause an obvious splitting in the storm.

Photocatalytic water splitting properties of GeC/InS van der Waals heterostructure: first-principles calculations

Based on first-principles, we conducted an in-depth study of the GeC/InS van der Waals heterostructure formed by GeC and InS and discussed its structure, electronic properties and optical properties. First, we observe that this heterostructure has negative binding energy, indicating that the interlayer interactions are mainly affected by van der Waals forces. Through band structure and density of state analysis, we confirmed its type-II band alignment characteristics, which means that photogenerated carriers have the ability to automatically separate in space. Moreover, the average charge density difference and Bader charge analysis show that there is a built-in electric field in the heterostructure, and further proves that GeC/InS forms a Z-scheme charge transfer mechanism. Interestingly, the band edge position spans the water redox potential and can fully induce the redox reaction of water splitting, indicating that it is a potential photocatalyst. The high light absorption coefficient shown in the absorption spectrum also further confirms its excellent photocatalytic activity. The most striking thing is that the solar hydrogen production efficiency of GeC/InS heterostructure is as high as 44.39%. Our research demonstrates the theoretical basis for GeC/InS heterostructure as a photocatalyst.

Synthesis and characterization of erbium decorated V2CTx for water splitting properties

The implication of two-dimensional (2D) MXene and their composites as catalysts for hydrogen (H2) and oxygen (O2) production represents an exciting area of research with great potential to revolutionize the field of catalysis. Herein, we demonstrated a method for surface modification of V2CTx MXene nanosheets (NSs) as an effective bifunctional nanocomposite electrocatalyst for water-splitting applications. This method involves the careful adsorption of the Erbium (Er) onto V2CTx NSs. Nanocomposites of Er@V2CTx were prepared by the sonication method. The Er@V2CTx in weight percentage ratio (0.12:1) nanocomposite (labeled as) achieved overpotentials of 174 mV vs. RHE (Reversible hydrogen electrode) and 370 mV (vs. OER) at the Tafel slope of 107 mV/dec for hydrogen evolution reaction (HER) and 131 mV/dec for the oxygen evolution reaction (OER) respectively, in 1.0 M KOH solution. The X-ray diffraction (XRD) analysis of pristine V2CTx and Er-decorated V2CTx (Er@V2CTx) nanocomposites revealed the presence of a 2D MXene structure with an increase in c-lattice parameter from 13.01 Å to 19.94 Å, indicating the successful adsorption of Er into MXene. Further, scanning electron microscopy (SEM) demonstrates that all samples have layered structures with evident sheet separation. The V2CTx MXene had strong electrical coupling, charge transfer, and contact, which resulted in substantially improved water-splitting performance, structural stability, and low charge transfer resistance, ultimately enhancing the catalyst's intrinsic activity.

Growth of Ag2S-sensitizer on MoS2/ZnO nanocable arrays for improved solar driven photoelectrochemical water splitting

The demonstration of an efficient nanostructure that provides acceptable photoelectrochemical water splitting properties using the sun visible radiation is an appealing issue. In this connection, a new ternary nanocomposite of Ag2S/MoS2/ZnO photoanode is subsequently fabricated via hydrothermal, solvothermal and SILAR methods. Different properties of the nanocomposite are characterized by XRD, SEM, EDX, XPS, UV–Vis-IR spectroscopy and electrochemical techniques. The post-grown annealed 8-Ag2S/MoS2/ZnO photoanode exhibits a good performance with a photocurrent density of 2 mA/cm2 at a bias potential 1.23 V vs. RHE. The photocurrent of the post-grown annealed 8-Ag2S/MoS2/ZnO photoanode is 71.42 times, 40 times and 2 times higher compares to the pure ZnO, post-grown annealed MoS2/ZnO, and post-grown annealed 8-Ag2S/ZnO photoanodes, respectively. The enhanced PEC performance may originate from the combination of different effects such as the expansion of light absorption and energy band alignment (type II heterostructures), [SO4] acted as a charge-transfer medium, and electrode-electrolyte interface kinetic reactions.

Existence of Split Property in Quaternion Algebra Over Composite of Quadratic Fields

Quaternions are extensions of complex numbers that are four-dimensional objects. Quaternion consists of one real number and three complex numbers, commonly denoted by the standard vectors and . Quaternion algebra over the field is an algebra in which the multiplication between standard vectors is non-commutative and the multiplication of standard vector with itself is a member of the field. The field considered in this study is the quadratic field and its extensions are biquadratic and composite. There have been many studies done to show the existence of split properties in quaternion algebras over quadratic fields. The purpose of this research is to prove a theorem about the existence of split properties on three field structures, namely quaternion algebras over quadratic fields, biquadratic fields, and composite of quadratic fields. We propose two theorems about biquadratic fields and composite of quadratic fields refer to theorems about the properties of the split on quadratic fields. The result of this research is a theorem proof of three theorems with different field structures that shows the different conditions of the three field structures. The conclusion is that the split property on quaternion algebras over fields exists if certain conditions can be met.

Unleashing the room temperature boronization: Blooming of Ni-ZIF nanobuds for efficient photo/electro catalysis of water

Water splitting provides an environmental-friendly and sustainable approach for generating hydrogen fuel. The inherent energetic barrier in two-core half reactions such as the Hydrogen Evolution Reaction (HER) and Oxygen Evolution Reaction (OER) leads to undesired increased overpotential and constrained reaction kinetics. These challenges pose significant challenges that demand innovative solutions to overcome. One of the efficient ways to address this issue is tailoring the morphology and crystal structure of metal-organic frameworks (MOF). Nickel Zeolite Imidazolate Framework (Ni-ZIF) is a popular MOF and it can be tailored using facile chemical methods to unleash a remarkable bifunctional electro/photo catalyst. This innovative solution holds the capability to address prevailing obstacles such as inadequate electrical conductivity and limited access to active metal centers due to the influence of organic ligands. Thereby, applying boronization to the Ni-ZIF under different duration, one can induce blooming of nanobuds under room temperature and modify oxygen vacancies in order to achieve higher reaction kinetics in electro/photo catalysis. It can be evidenced by the 24-h boronized Ni-ZIF (BNZ), exhibiting lower overpotentials as electrocatalyst (OER-396 mV & HER-174 mV @ 20 mA/cm2) in 1 M KOH electrolyte and augmented gas evolution rates when employed as a photocatalyst (Hydrogen-14.37 μmol g−1min−1 & Oxygen-7.40 μmol g−1min−1). The 24-h boronization is identified as the optimum stage of crystalline to amorphous transformation which provided crystalline/amorphous boundaries as portrayed by X-Ray diffraction (XRD) and High Resolution-Transmission Electron Microscopy (HR-TEM) analysis. The flower-like transformation of 24-BNZ, characterized by crystalline-amorphous boundaries initiates with partial disruption of Ni–N bonds and formation of Ni–B bonds as evident from X-ray Photoelectron Spectroscopy (XPS). Further, the 24-h BNZ exhibit bifunctional catalytic activities with pre-longed stability. Overall, this work presents a comprehensive study of the electrocatalytic and photocatalytic water splitting properties of the tailored Ni-ZIF material.

Molten-salt mediated homogenous Mo-doped CoP for enhanced anion exchange membrane water electrolysis

Membrane electrode water electrolyzer is the most promising industrial large-scale hydrogen production energy equipment, which is used to promote the conversion of old and new energy and the realization of low carbon goals. However, there is still a lack of efficient and robust alkaline HER electrocatalysts for tightly assembled, bubble-dense and high-current density anion exchange membrane (AEM) electrolyzers. Herein, we developed an effective salt-melting homogenization synthesis strategy for the preparation of cobalt foam (CF)-supported uniform Mo-doped chrysanthemum-like CoP electrodes (M-Mo-CoP/CF). Alkaline AEM electrolytic cells driven by M-Mo-CoP/CF have ideal water splitting properties (1000 mA/cm−2 at 1.80 Vcell) and high current tolerance. In addition, detailed experimental and theoretical calculation results show that the M-Mo-CoP/CF prepared by this strategy has excellent metal-like conductivity and optimized H* adsorption free energy. In conclusion, this work strongly confirms the application potential of salt-melting assisted homogeneous doping strategy in the preparation of high-performance hydrogen evolution catalytic materials.

Islands in non-minimal dilaton gravity: exploring effective theories for black hole evaporation

We start from (3 + 1)-dimensional Einstein gravity with minimally coupled massless scalar matter, through spherical dimensional reduction, the matter theory is non-minimally coupled with the dilaton in (1 + 1)-dimensions. Despite its simplicity, constructing a self-consistent one-loop effective theory for this model remains a challenge, partially due to a Weyl-invariant ambiguity in the effective action. With a universal splitting property for the one-loop action, the ambiguity can be identified with the state-dependent part of the covariant quantum stress tensor. By introducing on-shell equivalent auxiliary fields to construct minimal candidates of Weyl-invariant terms, we derive a one-parameter family of one-loop actions with unique, regular, and physical stress tensors corresponding to the Boulware, Hartle-Hawking and Unruh states. We further study the back-reacted geometry and the corresponding quantum extremal islands that were inaccessible without a consistent one-loop theory. Along the way, we elaborate on the implications of our construction for the non-minimal dilaton gravity model.

Highly Effective Electrochemical Water Splitting with Enhanced Electron Transfer between Ni2Co Layered Double Hydroxide Nanosheets Dispersed on Carbon Substrate

A reasonable design of nickel-based catalysts is key to efficient and sustainable energy conversion. For electrocatalytic materials in alkaline electrolytes, however, atomic-level control of the active sites is essential. Moreover, the well-defined surface structure contributes to a deeper understanding of the catalytic mechanism. Here, we report the loading of defective nickel–cobalt layered double hydroxide nanosheets (Ni2Co-LDH@C) after carbonization of silk. Under the precise regulation of the local coordination environment of the catalytic active site and the presence of defects, Ni2Co-LDH@C can provide an ultra-low overpotential of 164.8 mV for hydrogen evolution reactions (HERs) at 10 mA cm−2, exceeding that of commercial Pt/C catalysts. Density functional theory calculations show that Ni2Co-LDH@C optimizes the adsorption energy of the intermediate and promotes the O-O coupling of the active site in the oxygen evolution reaction. When using Ni2Co-LDH@Cs as cathodes and anodes to achieve overall water splitting, a low voltage of 1.63 V is required to achieve a current density of 10 mA cm−2. As an ideal model, Ni2Co-LDH@C has excellent water splitting properties and has the potential to develop water–alkali electrocatalysts.

The first-principles calculations of photocatalytic water splitting and photoelectric properties of two-dimensional MoxW1-xS2 and MoS2xSe2(1-x) alloys

The realization of ternary alloys by atomic substitution of two-dimensional (2D) transition metal dichalcogenides (TMDs) is an effective solution to modulate the optoelectronic properties of 2D materials. The MoxW1-xS2 and MoS2xSe2(1-x) (0 ≤ x ≤ 1) alloys with high stability are established and their electronic, optical and photocatalytic performances are systematically investigated based on the first-principles calculations. Our results indicate that the MoxW1-xS2 and MoS2xSe2(1-x) alloys remain direct bandgaps and optical adsorption has excellent ability to capture ultraviolet and visible light. Suitable bandgap at HSE06 level (>1.23 eV) and band edges satisfy the conditions of photocatalytic water splitting under acidic or neutral solutions. Biaxial strain can enhance the alloys direct bandgap ranges. The introductions of W and S in MoS2 and MoSe2 monolayers cause their intrinsic electronic properties to change. The bandgap values, effective masses and work functions as well as optical adsorption properties of the MoxW1-xS2 and MoS2xSe2(1-x) show different behaviors due to the d-d, p-p and d-p orbitals hybridization between Mo, W, S and Se atoms. The absorption coefficients of Mo0·5W0·5S2 and MoS1·5Se0.5 are significantly higher theirs pure binary TMDs. The work provides a valuable theoretical guidance of TMDs alloys application in 2D flexible photoelectric devices and photocatalytic water splitting.