Defect Engineering of MoTe2 via Thiol Treatment for Type III van der Waals Heterojunction Phototransistor.

Molybdenum ditelluride (MoTe2) nanosheets have displayed intriguing physicochemical properties and opto-electric characteristics as a result of their tunable and small band gap (Eg ∼ 1 eV), facilitating concurrent electron and hole transport. Despite the numerous efforts devoted to the development of p-type MoTe2 field-effect transistors (FETs), the presence of tellurium (Te) point vacancies has caused serious reliability issues. Here, we overcome this major limitation by treating the MoTe2 surface with thiolated molecules to heal Te vacancies. Comprehensive materials and electrical characterizations provided unambiguous evidence for the efficient chemisorption of butanethiol. Our thiol-treated MoTe2 FET exhibited a 10-fold increase in hole current and a positive threshold voltage shift of 25 V, indicative of efficient hole carrier doping. We demonstrated that our powerful molecular engineering strategy can be extended to the controlled formation of van der Waals heterostructures by developing an n-SnS2/thiol-MoTe2 junction FET (thiol-JFET). Notably, the thiol-JFET exhibited a significant negative photoresponse with a responsivity of 50 A W-1 and a fast response time of 80 ms based on band-to-band tunneling. More interestingly, the thiol-JFET displayed a gate tunable trimodal photodetection comprising two photoactive modes (positive and negative photoresponse) and one photoinactive mode. These findings underscore the potential of molecular engineering approaches in enhancing the performance and functionality of MoTe2-based nanodevices as key components in advanced 2D-based optoelectronics.

Hydrophobic-treated yolk-shell SnS2@CSs Z-scheme confinement reactor for solar-electro-driven hydrogen peroxide production in neutral media.

The diffusion and adsorption properties of the O2/H2O corpuscles at active sites play a crucial role in the fast photo-electrocatalytic reaction of hydrogen peroxide (H2O2) production. Herein, SnS2 nanosheets with abundant interfacial boundaries and large specific areas are encapsulated into hollow mesoporous carbon spheres (CSs) with flexibility, producing a yolk-shell SnS2@CSs Z-scheme photocatalyst. The nanoconfined microenvironment of SnS2@CSs could enrich O2/H2O in catalyst cavities, which allows sufficient internal O2 transfer, improving the surface chemistry of catalytic O2 to O2- conversion and increasing reaction kinetics. By shaping the mixture of SnS2@CSs and polytetrafluoroethylene (PTFE) on carbon felt (CF) using the vacuum filtration method, the natural air-breathing gas diffusion photoelectrode (AGPE) was prepared, and it can achieve an accumulated concentration of H2O2 about 12 mM after a 10 h stability test from pure water at natural pH without using electrolyte and sacrificial agents. The H2O2 product is upgraded through one downstream route of conversion of H2O2 to sodium perborate. The improved H2O2 production performance could be ascribed to the combination of the confinement effect of SnS2@CSs and the rich triple phase interfaces with the continuous hydrophobic layer and hydrophilic layer to synergistically modulate the photoelectron catalytic microenvironment, which enhanced the transfer of O2 mass and offered a stronger affinity to oxygen bubbles. The strategy of combining the confined material with the air-breathing gas diffusion electrode equips a wide practical range of applications for the synthesis of high-yield hydrogen peroxide.

A close-looped DNAzyme walker with an available catalytic domain for electrochemiluminescent detection of acetamiprid.

Traditional DNA walkers face enormous challenges due to limited biostability and reaction kinetics. Herein, we designed a self-driven close-looped DNAzyme walker (cl-DW) with high structural biostability and catalytic activity that enabled rapid electrochemiluminescence (ECL) detection of pesticide residue acetamiprid. Specifically, cl-DW exhibited increasing ability to resist nuclease degradation with a 570-fold longer half-degradation time than that of the single-stranded DNAzyme walker (ss-DW) due to the protected DNA terminal. Furthermore, cl-DW achieved high catalytic activity with a 4.3-fold faster reaction kinetic than that of ss-DW due to the circularized nanostructure of an available catalytic domain. Consequently, we utilized cl-DW as a signal amplifier and tin-based sulfide (SnS2) nanoflowers as ECL emitters to construct an ECL aptasensor, which realized the sensitive detection of acetamiprid with a limit of detection of 0.85 nM. This work provides a reliable approach to exploring DNA walkers with high catalytic activity and better biostability for molecular monitoring.

Plasmon-Enhanced Light Absorption Below the Bandgap of Semiconducting SnS2 Microcubes for Highly Efficient Solar Water Evaporation.

Semiconducting materials show high potential for solar energy harvesting due to their suitable bandgaps, which allow the efficient utilization of light energy larger than their bandgaps. However, the photon energy smaller than their bandgap is almost unused, which significantly limits their efficient applications. Herein, plasmonic Pd/SnS2 microcubes with abundant Pd nanoparticles attached to the SnS2 nanosheets are fabricated by an in situ photoreduction method. The as-prepared Pd/SnS2 microcubes extend the light-harvesting ability of SnS2 beyond its cutoff wavelength, which is attributed to the localized surface plasmon resonance (LSPR) effect of the Pd nanoparticles and the 3D structure of the SnS2 microcubes. Pd nanoparticles can also enhance the light absorption of TiO2 nanoparticles and NiPS3 nanosheets beyond their cutoff wavelengths, revealing the universality for promoting absorption above the cutoff wavelength of the semiconductors. When the plasmonic Pd/SnS2 microcubes are integrated into a hydrophilic sponge acting as the solar evaporator, a solar-to-vapor efficiency of up to 89.2% can be achieved under one sun. The high solar-to-vapor conversion efficiency and the broad applicability of extending the light absorption far beyond the cutoff wavelength of the semiconductor comprise the potential of innovative plasmonic nanoparticle/semiconductor composites for solar desalination.

Atomically Engineered Encapsulation of SnS2 Nanoribbons by Single-Walled Carbon Nanotubes for High-Efficiency Lithium Storage.

Rechargeable lithium-ion batteries are integral to contemporary energy storage, yet current anode material systems struggle to meet the increasing demand for extended range capabilities. This work introduces a novel composite anode material composed of one-dimensional 2H-phase tin disulfide (SnS2) nanoribbons enclosed within cavities of single-walled carbon nanotubes (SnS2@SWCNTs), achieved through precise atomic engineering. Employing aberration-corrected transmission electron microscopy, we precisely elucidated the crystal structure of SnS2 within the confines of the SWCNTs. This deliberate design effectively addresses the inherent limitations of SnS2 as a lithium-ion anode material, including its low electrical conductivity, considerable volume expansion effects, and unstable solid electrolyte interface membrane. Testing confirmed that SnS2 transforms into the Li5Sn2 alloy phase after full lithiation and back to SnS2 after delithiation, showing excellent reversibility. The composite also benefits from edge effects, improving lithium storage through stronger binding and lower migration barriers, which were supported by calculations. This pioneering work advances high-performance anode materials for applications.

A competitive-type photoelectrochemical aptasensor for 17 beta-estradiol detection in microfluidic devices based on a novel Au@Cd:SnO2/SnS2 nanocomposite.

A competitive-type photoelectrochemical (PEC) aptasensor coupled with a novel Au@Cd:SnO2/SnS2 nanocomposite was designed for the detection of 17ß-estradiol (E2) in microfluidic devices. The designed Au@Cd:SnO2/SnS2 nanocomposites exhibit high photoelectrochemical activity owing to the good matching of cascade band-edge and the efficient separation of photo-generated e-/h+ pairs derived from the Cd-doped defects in the energy level. The Au@Cd:SnO2/SnS2 nanocomposites were loaded into carbon paste electrodes (CPEs) to immobilize complementary DNA (cDNA) and estradiol aptamer probe DNA (E2-Apt), forming a double-strand DNA structure on the CPE surface. As the target E2 interacts with the double-strand DNA, E2-Apt is sensitively released from the CPE, subsequently increasing the photocurrent intensity due to the reduced steric hindrance of the electrode surface. The competitive-type sensing mechanism, combined with high PEC activity of the Au@Cd:SnO2/SnS2 nanocomposites, contributed to the rapid and sensitive detection of E2 in a "signal on" manner. Under the optimized conditions, the PEC aptasensor exhibited a linear range from 1.0 × 10-13 mol L-1 to 3.2 × 10-6 mol L-1 and a detection limit of 1.2 × 10-14 mol L-1 (S/N = 3). Moreover, the integration of microfluidic device with smartphone controlled portable electrochemical workstation enables the on-site detection of E2. The small sample volume (10 µL) and short analysis time (40 min) demonstrated the great potential of this strategy for E2 detection in rat serum and river water. With these advantages, the PEC aptasensor can be utilized for point-of-care testing (POCT) in both clinical and environmental applications.

Filter-Less Color-Selective Photodetector Derived from Integration of Parallel Perovskite Photoelectric Response Units.

Color-selective photodetectors (PDs) play an indispensable role in spectral recognition, image sensing, and other fields. Nevertheless, complex filters and delicate optical paths in such devices significantly increase their complexity and size, which subsequently impede their integration in smart optoelectronic chips for universal applications. This work demonstrates the successful fabrication of filter-less color-selective perovskite PDs by integrating three perovskite units with different photoresponse on a single chip. The variation in photoresponse is attributed to different quantities of SnO2 nanoparticles, synthesized through controlled ultrasonic treatment on the surface of the electron transportation layer SnS2, which selectively absorb short-wavelength light, thus increasing the relative transmittance of long-wavelength light and enhancing the photoresponse of the units to long wavelengths. By integrating any two units and deriving the formula for the wavelength to the responsivity ratio, a wavelength sensor is developed which can accurately identify incident light in the range of 400-700 nm with a minimum error <3 nm. Furthermore, the device integrating three units with different photoresponse can identify red, green and blue in polychromatic light to achieve color imaging with a relative error <6%. This work provides valuable insights into wavelength identification and color imaging of perovskite PDs.

Enhancing photodegradation of thiamethoxam insecticide using SnS2/NCL as a photocatalyst: Mechanistic insights and environmental implications.

The current research highlights the fabrication of a novel SnS2/CO32-@Ni-Co LDH (SnS2/NCL) by precipitating Ni-Co LDH over hydrothermally synthesized SnS2 nanoparticles for the enhanced degradation of thiamethoxam (THM) insecticide through the advanced oxidation process. The effect of several reaction parameters was optimized, and a maximum degradation of 98.1 ± 1.2 % with a rate constant of 0.0541 min-1 of 10 ppm THM was reached at a catalyst loading of 0.16 gL-1 using 0.3 mM of H2O2 within 70 min of visible light irradiation. The effect of metal cations, inorganic anions, dissolved organic matter, organic compounds and water samples on the photodegradation performance of SnS2/NCL nanocomposite was also examined to evaluate the prepared photocatalyst's suitability for use in actual wastewater conditions. The metal cations blocked the active sites of the photocatalyst and reduced the degradation efficiency except for Fe2+ ions, since it is a Fenton reagent and increased the production of hydroxyl radicals. Inorganic anions are the scavengers of hydroxyl radicals and hinder photocatalytic activity. Meanwhile, lake water containing varying degrees of co-existing ions shows the lowest degradation efficiency among other water samples. The SnS2/NCL nanocomposite could be reused for five cycles while maintaining a photocatalytic efficiency of 83.6 ± 0.3 % in the fifth run. The prepared SnS2/NCL nanocomposite also showed excellent photodegradation of several other emerging organic pollutants with an efficiency of over 80 % under optimum conditions. Incorporating Ni-Co LDH with SnS2 helped to delocalize photoinduced charges, leading to increased photocatalytic activity and a slower electron-hole recombination rate. The present research highlights the photocatalytic activity of SnS2/NCL photocatalysts for the photocatalytic degradation of emerging contaminants from wastewater.

Preparation of SnS2/MoS2with p-n heterojunction for NO2sensing.

Conventional metal sulfide (SnS2) gas-sensitive sensing materials still have insufficient surface area and slow response/recovery times. To increase its gas-sensing performance, MoS2nanoflower was produced hydrothermally and mechanically combined with SnS2nanoplate. Extensive characterization results show that MoS2was effectively integrated into SnS2. Four different concentrations of SnS2-MoS2composites were evaluated for their NO2gas sensitization capabilities. Among them, SnS2-15% MoS2at 170 °C demonstrated the greatest response values to NO2, 7.3 for 1 ppm NO2, which is about three times greater than the SnS2sensor at 170 °C (2.58). The creation of pn junctions following compositing with SnS2was determined to be the primary reason for the composite's faster recovery time, while the heterojunction allowed for the rapid separation of hole-electron pairs. Because the MoS2surface has multiple vacancy defects, the adsorption energy of these vacancies is significantly higher than that of other places, resulting in increased NO2adsorption. Furthermore, MoS2can serve as active adsorption sites for SnS2micrometer sheets during gas sensing. This study may help to build new NO2gas sensors.

Interfacial modulation of hollow ZnS-SnS2 microboxs by Ti3C2Tx MXene to construct three-dimensional hybrid anodes for lithium-ion batteries with ultra high stability at low temperature.

Metal sulfides exhibit obvious volume expansion due to the inherent poor conductivity and large temperature fluctuations, leading to reduced storage capacity. Herein, an electrostatic self-assembly strategy was proposed to fabricate a three-dimensional (3D) polyaniline (PANI) encapsulated hollow ZnS-SnS2 (H-ZSS) heterojunction confined on Ti3C2Tx MXene nanosheets (H-ZnS-SnS2@MXene@PANI, denoted as H-ZSSMP), which exhibits remarkable reversible capacity and cyclic stability (520.3 mAh/g at 2 A/g after 1000 cycles) at room temperature. Additionally, specific capacity can stabilized at 362.5 mAh/g for 250 cycles at -20 °C. A full cell with the configuration of H-ZSSMP//lithium iron phosphate (LiFePO4) can retain a satisfactory reversible capacity of 424.7 mAh/g after 100 cycles at 0.1 C. Theory calculations confirm heterogeneous interface can accelerate the transfer of ions through the interfacial regulation effect of MXene on H-ZSS. Our work provides a simple strategy to improve the capacity and stability of lithium-ion batteries (LIBs), as well as the new applications of MXene and bimetallic sulfides as anode materials, which will facilitate the development of MXene based composites for energy storage.

Band Alignment Transition and Enhanced Performance in Vertical SnS2/MoS2 van der Waals Photodetectors.

The strong light-matter interaction and naturally passivated surfaces of van der Waals materials make heterojunctions of such materials ideal candidates for high-performance photodetectors. In this study, we fabricated SnS2/MoS2 van der Waals heterojunctions and investigated their photoelectric properties. Using an applied gate voltage, we can effectively alter the band arrangement and achieve a transition in type II and type I junctions. It is found that the SnS2/MoS2 van der Waals heterostructures are type II heterojunctions when the gate voltage is above -25 V. Below this gate voltage, the heterojunctions become type I. Photoelectric measurements under various wavelengths of incident light reveal enhanced sensitivity in the ultraviolet region and a broadband sensing range from 400 to 800 nm. Moreover, due to the transition from type II to type I band alignment, the measured photocurrent saturates at a specific gate voltage, and this value depends crucially on the bias voltage and light wavelength, providing a potential avenue for designing compact spectrometers.

NiCo2O4@SnS2nanosheets on carbon cloth as efficient bi-functional material for high performance supercapacitor and sensor applications.

Bi-functional materials provide an opportunity for the development of high-performance devices. Up till now, bi-functional performance of NiCo2O4@SnS2nanosheets is rarely investigated. In this work, NiCo2O4@SnS2nanosheets were synthesized on carbon cloth by utilizing a simple hydrothermal technique. The developed electrode (NiCo2O4@SnS2/CC) was investigated for the detection of L-Cysteine and supercapacitors applications. As a non-enzymatic sensor, the electrode proved to be highly sensitive for the detection of L-cysteine. The electrode exhibits a reproducible sensitivity of 4645.82µA mM-1cm-2in a wide linear range from 0.5 to 5 mM with a low limit of detection (0.005µM). Moreover, the electrode shows an excellent selectivity and long-time stability. The high specific surface area, enhanced kinetics, good synergy and distinct architecture of NiCo2O4@SnS2nanosheets produce a large number of active sites with substantial energy storage potential. As a supercapacitor, the electrode exhibits improve capacitance of 655.7 F g-1at a current density of 2 A g-1as compare to NiCo2O4/CC (560 F g-1). Moreover, the electrode achieves 95.3% of its preliminary capacitance after 10 000 cycles at 2 A g-1. Our results show that NiCo2O4@SnS2/CC nanosheets possess binary features could be attractive electrode material for the development of non-enzymatic biosensors as well as supercapacitors.

Defect-Engineered Tin Disulfide Nanocarriers as "Precision-Guided Projectile" for Intensive Synergistic Therapy.

Nanoformulations with endogenous/exogenous stimulus-responsive characteristics show great potential in tumor cell elimination with minimal adverse effects and high precision. Herein, an intelligent nanotheranostic platform (denoted as TPZ@Cu-SnS2-x /PLL) for tumor microenvironment (TME) and near-infrared light (NIR) activated tumor-specific therapy is constructed. Copper (Cu) doping and the resulting sulfur vacancies can not only improve the response range of visible light but also improve the separation efficiency of photogenerated carriers and increase the carrier density, resulting in the ideal photothermal and photodynamic performance. Density functional theory calculations revealed that the introduction of Cu and resulting sulfur vacancies can induce electron redistribution, achieving favorable photogenerated electrons. After entering cells through endocytosis, the TPZ@Cu-SnS2-x /PLL nanocomposites show the pH responsivity property for the release of the TPZ selectively within the acidic TME, and the released Cu2+ can first interact with local glutathione (GSH) to deplete GSH with the production of Cu+ . Subsequently, the Cu+ -mediated Fenton-like reaction can decompose local hydrogen peroxide into hydroxyl radicals, which can also be promoted by hyperthermia derived from the photothermal effect for tumor cell apoptosis. The integration of photoacoustic/computed tomography imaging-guided NIR phototherapy, TPZ-induced chemotherapy, and GSH-elimination/hyperthermia enhanced chemodynamic therapy results in synergistic therapeutic outcomes without obvious systemic toxicity in vivo.

Creation of Interfacial S4-Sn-N2 Electron Pathways for Efficient Light-Driven Hydrogen Evolution.

Establishing effective charge transfer channels between two semiconductors is key to improving photocatalytic activity. However, controlling hetero-structures in situ and designing binding modes pose significant challenges. Herein, hydrolytic SnCl2·2H2O is selected as the metal source and loaded in situ onto a layered carbon nitriden supramolecular precursor. A composite photocatalyst, S4-Sn-N2, with electron pathways of SnS2 and tubular carbon nitriden (TCN) is prepared through pyrolysis and vulcanization processes. The contact interface of SnS2-TCN is increased significantly, promoting the formation of S4-Sn-N2 micro-structure in a Z-scheme charge transfer channel. This structure accelerates the separation and transport of photogenerated carriers, maintains the stronger redox ability, and improves the stability of SnS2 in this series of heterojunctions. Therefore, the catalyst demonstrated exceptional photocatalytic hydrogen production efficiency, achieving a reaction rate of 86.4 µmol h-1, which is 3.15 times greater than that of bare TCN.

Constructing Hollow Microcubes SnS2 as Negative Electrode for Sodium-ion and Potassium-ion Batteries.

Sodium/potassium-ion batteries (NIBs and KIBs) are considered the most promising candidates for lithium-ion batteries in energy storage fields. Tin sulfide (SnS2) is regarded as an attractive negative candidate for NIBs and KIBs thanks to its superior power density, high-rate performance and natural richness. Nevertheless, the slow dynamics, the enormous volume change and the decomposition of polysulfide intermediates limit its practical application. Herein, microcubes SnS2 were prepared through sacrificial MnCO3 template-assisted and a facile solvothermal reaction strategy and their performance was investigated in Na and K-based cells. The unique hollow cubic structure and well-confined SnS2 nanosheets play an important role in Na+/K+ rapid kinetic and alleviating volume change. The effect of the carbon additives (Super P/C65) on the electrochemical properties were investigated thoroughly. The in operando and ex-situ characterization provide a piece of direct evidence to clarify the storage mechanism of such conversion-alloying type negative electrode materials.

Ferroelectric 2D SnS2 Analog Synaptic FET.

In this study, the development and characterization of 2D ferroelectric field-effect transistor (2D FeFET) devices are presented, utilizing nanoscale ferroelectric HfZrO2 (HZO) and 2D semiconductors. The fabricated device demonstrated multi-level data storage capabilities. It successfully emulated essential biological characteristics, including excitatory/inhibitory postsynaptic currents (EPSC/IPSC), Pair-Pulse Facilitation (PPF), and Spike-Timing Dependent Plasticity (STDP). Extensive endurance tests ensured robust stability (107 switching cycles, 105 s (extrapolated to 10 years)), excellent linearity, and high Gmax/Gmin ratio (>105), all of which are essential for realizing multi-level data states (>7-bit operation). Beyond mimicking synaptic functionalities, the device achieved a pattern recognition accuracy of ≈94% on the Modified National Institute of Standards and Technology (MNIST) handwritten dataset when incorporated into a neural network, demonstrating its potential as an effective component in neuromorphic systems. The successful implementation of the 2D FeFET device paves the way for the development of high-efficiency, ultralow-power neuromorphic hardware which is in sub-femtojoule (48 aJ/spike) and fast response (1 µs), which is 104 folds faster than human synapse (≈10 ms). The results of the research underline the potential of nanoscale ferroelectric and 2D materials in building the next generation of artificial intelligence technologies.

Construction of SnS2-modified multi-hole carbon nanofibers with sulfur encapsulated as free-standing cathode electrode for lithium sulfur battery.

Lithium-sulfur (Li-S) batteries exhibit a huge potential in energy storage devices for the thrilling theoretical energy density (2600 Wh kg-1). Nevertheless, the serious shuttle effect rooted in polysulfides and retardative hysteresis reaction kinetics results in inferior cycling and rate performances of Li-S batteries, impeding commercial applications. In order to further promote the energy storage abilities of Li-S batteries, a unique binder-free sulfur carrier consisting of SnS2-modified multi-hole carbon nanofibers (SnS2-MHCNFs) has been constructed, where MHCNFs can offer abundant space to accommodate high-level sulfur and SnS2can promote the adsorption and catalyst capability of polysulfides, synergistically promoting the lithium-ion storage performances of Li-S batteries. After sulfur loading (SnS2-MHCNFs@S), the material was directly applied as a cathode electrode of the Li-S battery. The SnS2-MHCNFs@S electrode maintained a good discharge capacity of 921 mAh g-1after 150 cycles when the current density was 0.1 C (1 C = 1675 mA g-1), outdistancing the MHCNFs@S (629 mAh g-1) and CNFs@S (249 mAh g-1) electrodes. Meanwhile, the SnS2-MHCNFs@S electrode still exhibited a discharge capacity of 444 mAh g-1at 2 C. The good performance of SnS2-MHCNFs@S electrode indicates that combining multihole structure designation and polar material modification are highly effective methods to boost the performances of Li-S batteries.

Atomic layer deposition of SnS2film on a precursor pre-treated substrate.

Two-dimensional (2D) materials are attracting attention because of their outstanding physical, chemical, and electrical properties for applications of various future devices such as back-end-of-line field effect transistor (BEOL FET). Among many 2D materials, tin disulfide (SnS2) material is advantageous for low temperature process due to low melting point that can be used for flexible devices and back-end-of-line (BEOL) devices that require low processing temperature. However, low temperature synthesis method has a poor crystallinity for applying to various semiconductor industries. Hence, many studies of improving crystallinity of tin disulfide film are studied for enhancing the quality of film. In this work, we propose a precursor multi-dosing method before deposition of SnS2. This precursor pre-treatment was conducted by atomic layer deposition cycles for more adsorption of precursors to the substrate before deposition. The film quality was analyzed by x-ray diffraction, Raman, transmission electron microscopy, atomic force microscopy and x-ray photoelectron spectroscopy. As a result, more adsorbates by precursor pre-treatment induce higher growth rate and better crystallinity of film.

Ce-Ag Active Bimetallic Pairs in Two-Dimensional SnS2 for Enhancing NO2 Sensing.

Developing gas sensors capable of efficiently detecting harmful gases is urgent to protect the human environment. Here, an active Ce-Ag bimetallic pair was innovatively introduced into SnS2, which successfully exhibited excellent NO2 gas sensing performance. 0.8% Ce-SnS2-Ag showed a gas sensing response of 5.18 to 1 ppm of NO2 at a low temperature of 80 °C, with a lower limit of detection as low as 100 ppb. DFT calculations revealed that Ce atoms are substituted into the main lattice of SnS2, which opens up the interlayer spacing and serves as an anchor point to fix the Ag atoms in the interlayer. The Ce-Ag bimetallic pairs successfully modulate the electronic structure of SnS2, which promotes the adsorption and charge transfer between NO2 and Ce-SnS2-Ag and thus achieves such an outstanding gas sensing performance. This work opens an avenue for the rational functional modification of SnS2 with an optimized electronic structure and enhanced gas sensing.

Electrochemical nitrogen reduction reaction on anchored SnS2 nanosheets with TM2 dimers.

The design of efficient, high-stability nitrogen fixation catalysts remains a great challenge to achieve electrochemical nitrogen reduction reaction (NRR) under ambient conditions. Herein, the high-throughput first-principles calculations are performed to obtain potential electrochemical NRR catalysts from transition metal (TM) dimers anchored on SnS2 nanosheets. The selected W2/SnS2 behaves as a promising NRR candidate possessing -0.27 V limiting potential and 0.81 eV maximum kinetic potential, and it exhibits the adsorption advantages of *N2 over other small molecules (*H2O, *O, *OH, *H). More importantly, the moderate d orbital valence electron number and electronegativity of TM atom could obtain better NRR activity, and a new descriptor φ considering the effects of coordination environments and adsorbates is proposed to achieve the fast pre-screening among various candidates. This work presents practical insights into the fast screening of TM2/SnS2 candidates for efficient nitrogen fixation and further streamlining the design of electrochemical NRR catalysts.