Violet phosphorene (VP), a promising two-dimensional (2D) material with excellent electronic properties, holds potential in photocatalysis and optoelectronics. However, its limited optical absorption and poor hydrogen evolution reaction (HER) efficiency hinder practical applications. Herein, we employ first-principles calculations to investigate the effects of single-atom catalysts (SACs) on VP. Metal atom functionalization extends VP's absorption from the ultraviolet to visible and near-infrared regions. Charge density difference analysis reveals significant charge redistribution, promoting effective charge separation and suppressing electron-hole recombination. HER activity is assessed via Gibbs free energy (Delta G) calculations, with Cu/VP, and Rh/VP exhibiting near-zero Delta G values (within +0.02 eV) and n-type semiconducting behavior, enhancing photocatalytic reduction potential. These results demonstrate that single-atom doping significantly improves both light-harvesting capability and HER performance of VP. This work provides critical insights into atomically engineered 2D photocatalysts and underscores the potential of SACs in advancing sustainable hydrogen production.

ABSTRACT Transition metal phosphides (TMPs) are promising lithium‐ion battery anodes but are hindered by severe volume expansion and poor cycling stability. To address these challenges, we report a fluoride‐free strategy combining Lewis acidic molten salt etching and in situ phosphorization to grow biphasic Ni 5 P 4 /NiP 2 nanoparticles uniformly on Ti 3 C 2 T x MXene, forming a Ti 3 C 2 T x /Ni 5 P 4 /NiP 2 double‐heterostructure. This approach avoids toxic HF, achieves simultaneous MXene exfoliation and active material anchoring, and establishes robust Ti‐O‐Ni/Ti‐P interfacial bonds that are expected to facilitate intimate contact and efficient charge transfer, thereby effectively maintaining structural integrity during prolonged cycling and promoting the absorption and diffusion of lithium ions. As a result, the composite delivers outstanding rate capability (329.1 mAh g −1 at 5.0 A g −1 ) and long‐term cycling stability (487.1 mAh g −1 after 600 cycles at 1 A g −1 ), significantly outperforming Ti 3 C 2 T x /Ni 2 P composite and pristine Ti 3 C 2 T x . This work provides a fluorine‐free and scalable route for MXene/TMP heterostructures, offering mechanistic insights into interface‐engineered electrodes for next‐generation energy storage systems.

Carbon-based hole transport layer (HTL)-free perovskite solar cells (C-PSCs) show great promise due to simple fabrication and cost-effectiveness. However, using TiO2 as the sole carrier transport layer causes defects at the buried interface with perovskite, affecting photogenerated carrier extraction and transfer. This study introduces aminothiophenol (ATP) as a buried interface additive to passivate defects and stabilize CsPbI3 films. Simulations and experiments confirm ATP anchors on TiO2 via & horbar;SH to passivate oxygen vacancies, while & horbar;NH2 and & horbar;SH synergistically passivate lead vacancies and uncoordinated Pb2+. Furthermore, this modification improves energy-level alignment, electron extraction, perovskite crystallinity, and carrier lifetimes. Consequently, the optimized 3-ATP-modified device achieves a PCE of 19.81%, among the highest reported for all-inorganic C-PSCs and retains over 90% of its initial PCE after 1000 h in ambient air with <20% humidity.

Dielectric polymers commonly suffer from severe performance degradation above 150 degrees C, hindering advanced power systems. Herein, we demonstrate a polyetherimide (PEI) nanocomposite that overcomes this by mimicking the gradient architecture of nacre and bamboo, incorporating a continuous vertical gradient of fluorinated boron nitride nanosheets (BNNS-F) through sequential electrospinning. This bio-inspired design not only reinforces mechanical and thermal stability, but also generates a spatially gradient distribution of deep charge traps. The resulting progressive trap energy barrier effectively suppresses charge transport, impedes electrical treeing propagation, and significantly reduces conduction losses at elevated temperatures. Consequently, our continuous gradient PEI/BNNS-F cg nanocomposite achieves an exceptional breakdown strength (E b) of 626 MV m-1 and a discharged energy density (U d) of 6.21 J cm-3 with 90% efficiency at 150 degrees C, surpassing most reported polymer-based dielectrics. Remarkably, it retains a high U d of 3.89 J cm-3 at 200 degrees C, along with outstanding cycling stability over 10,000 cycles. This work introduces a new paradigm for controlling charge dynamics through continuous gradient structures, enabling high-performance energy storage under extreme conditions. (sic)(sic)(sic)(sic)(sic)(sic)150 degrees C(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic), (sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic).(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic), (sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic), (sic)(sic)(sic)(sic)(sic)(sic) (PEI) (sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic) (BNNS-F) (sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic).(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic), (sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic).(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic), (sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic), (sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic).(sic)(sic), (sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)PB-F cg(sic)(sic)(sic)(sic)(sic)(sic)(sic)150 degrees C(sic)(sic)(sic)(sic)(sic)(sic)626 MV m-1(sic)(sic)(sic)(sic)(sic) (E b) (sic)6.21 J cm-3(sic)(sic)(sic)(sic)(sic)(sic)(sic) (U d) , (sic)(sic)(sic)(sic)(sic)(sic)(sic)90%, (sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic).(sic)(sic)(sic)(sic)(sic), (sic)200 degrees C(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)3.89 J cm-3(sic)(sic)(sic)(sic)(sic)(sic), (sic)(sic)10,000(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic).(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)-(sic)-(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic), (sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic)(sic).

With the burgeoning development of electric vehicles, the demand for high-energy-density lithium-ion batteries is steadily increasing. The design and fabrication of high-performance electrode materials are critical for advancing next-generation energy storage devices. In this study, we conduct a comprehensive and systematic investigation into the structural, electronic, and electrochemical properties of hexagonal two-dimensional transition metal borides MBT (M = Sc, Ti, Hf, Zr; T = F, O, OH) (MBenes) using first-principles simulations based on density functional theory (DFT). AIMD simulation results have incontrovertibly confirmed the thermodynamic stability of the MBene monolayers at room temperature. Their electronic structures, theoretical lithium storage capacities, open-circuit voltages, and lithium diffusion characteristics have been further explored. From an atomic-scale perspective, variations in transition metals and surface terminations enable precise modulation of electronic structures and interfacial interactions, thereby governing lithium adsorption energetics and transport behavior. These MBenes exhibit intrinsic metallicity, low diffusion barriers, and favorable open-circuit voltages (OCV), which impart excellent rate performance and chemical stability, making them highly suitable for practical applications. Among them, ScBO stands out with the most outstanding electrochemical performance, which possesses a theoretical capacity of 1120.29 mAh/g (similar to 3 times that of conventional graphite anodes (372 mAh/g)), a low OCV of 0.29 V and a small diffusion barrier of 0.62 eV, enhancing both battery safety and lithium ion mobility. These findings suggest that monolayer ScBO harbors immense potential and holds great promise as a high-performance anode material for lithium-ion batteries, offering a promising avenue for the development of advanced energy solutions.

Transition metal phosphides (TMPs) are promising lithium-ion battery anodes but are hindered by severe volume expansion and poor cycling stability. To address these challenges, we report a fluoride-free strategy combining Lewis acidic molten salt etching and in situ phosphorization to grow biphasic Ni5P4/NiP2 nanoparticles uniformly on Ti3C2Tx MXene, forming a Ti3C2Tx/Ni5P4/NiP2 double-heterostructure. This approach avoids toxic HF, achieves simultaneous MXene exfoliation and active material anchoring, and establishes robust Ti-O-Ni/Ti-P interfacial bonds that are expected to facilitate intimate contact and efficient charge transfer, thereby effectively maintaining structural integrity during prolonged cycling and promoting the absorption and diffusion of lithium ions. As a result, the composite delivers outstanding rate capability (329.1 mAh g-1 at 5.0 A g-1) and long-term cycling stability (487.1 mAh g-1 after 600 cycles at 1 A g-1), significantly outperforming Ti3C2Tx/Ni2P composite and pristine Ti3C2Tx. This work provides a fluorine-free and scalable route for MXene/TMP heterostructures, offering mechanistic insights into interface-engineered electrodes for next-generation energy storage systems.

Electromagnetic radiation poses potential risks to human health and environment, and electromagnetic waves-absorbing (EMA) materials can effectively solve these problems. In this study, two-dimensional layered Ti3C2Tx and zinc/iron layered double hydroxide (ZnFe-LDH) were synthesized using a simple hydrothermal method and adjusting molar ratio of Ti3C2Tx to ZnFe-LDH. The results indicated the minimum reflection loss reached-51.83 dB at a frequency of 15.68 GHz and a thickness of 1.58 mm, and the composites exhibited a maximum effective absorption bandwidth of 6.16 GHz at a thickness of 1.74 mm. The introduction of ZnFe-LDH reduced interfacial charge transfer resistance of Ti3C2Tx to enhance charge transfer capability. A Schottky junction was formed according to the band structures and work function of Ti3C2Tx and ZnFe-LDH, and density functional theory (DFT) simulation revealed that electrons flowed from Ti3C2Tx to ZnFe-LDH, significantly improving conduction loss of ZnFe-LDH/TiO2/Ti3C2Tx. Meanwhile, charge accumulation at the interface formed a space charge region and induced strong interfacial polarization, further boosting dielectric loss. Under the synergistic interplay of dielectric and conduction loss, the composite exhibited superior EMA performance. This work highlights the critical role of interfacial charge dynamics of EMA materials and provides insights for the design of highperformance electromagnetic wave absorbers.

Two-dimensional (2D) MBenes, known for their excellent conductivity and mechanical robustness, face limitations in lithium-ion battery (LIB) applications due to their low theoretical capacity. To address this, we employ first-principles calculations based on density functional theory to design a novel class of bimetallic Janus-structured MBenes, MBX, and MBXT2 (T = O, S). The introduction of a bimetallic configuration generates an asymmetric dipole field that creates electron-rich regions, significantly enhancing Li+ adsorption. This effect is exemplified by ScBTiS2, which achieves an exceptional capacity of 1278.98 mAh/g-2.5 times that of pristine Ti2B. Moreover, the dipole field reduces the Li+ diffusion barrier to an ultra-low similar to 0.007 eV, enabling rapid ion migration and efficient charge transfer, thereby enhancing electrochemical kinetics. The dipole-induced potential gradient also facilitates uniform Li+ distribution at the electrode-electrolyte interface, improving interfacial stability during long-term cycling. With open-circuit voltages ranging from 0 to 0.5 V, these bimetallic Janus MBenes exhibit low operating potentials-an essential feature for achieving high-energy-density and safe LIBs operation. Importantly, this work establishes a direct link between atomic-scale structural features and macroscopic electrochemical performance, bridging the gap between fundamental design and practical application. Our study highlights the potential of bimetallic Janus-structured MBenes as high-performance LIB anodes, and introduces dipole field engineering as a powerful strategy to overcome the traditional trade-off between ion adsorption and diffusion, paving the way for next-generation energy storage materials.

The intensifying global freshwater crisis necessitates the innovation of energy-efficient and sustainable desalination technologies. Capacitive deionization (CDI) has emerged as a promising solution, yet its large-scale application is frequently hindered by suboptimal electrode architectures that limit ion storage and transport. Herein, we report a template-free, synergistic pyrolysis-etching strategy to engineer a novel 2D hierarchical porous carbon framework derived from a Cu-BDC metal-organic framework (MOF). By precisely modulating the carbonization temperature and executing in-situ acid etching to remove Cu species, the intrinsic 2D layered morphology is successfully preserved while evolving into an interconnected mesoporous network. A systematic investigation into the structural evolution reveals that the pyrolysis temperature significantly dictates the defect concentration and pore distribution. The optimized electrode, BDCE900, achieves an exceptional salt adsorption capacity (SAC) of 58.36 mg/g and a rapid desalination rate of 3.28 mg/g/min, significantly outperforming conventional carbon counterparts. Detailed spectroscopic investigations and electrochemical kinetics analysis reveal that this superior performance stems from the high density of accessible active sites and the streamlined ion diffusion pathways facilitated by the 2D-on-2D hierarchical configuration. This work provides a scalable and robust paradigm for designing MOF-derived 2D carbon frameworks toward high-performance electrochemical water purification.

The consistency of electrical properties is an important factor for the industrial applications of negative temperature coefficient (NTC) thermistors. Spinel-type NTC thermistors typically consist of several transition metal elements. However, variations in the fabrication process can compromise the uniformity of these elemental components, resulting in electrical properties. This study investigates the impact of adding dispersants on the consistency of the microstructure and electrical properties of the Mn–Fe–Co–Zn–O-based NTC thermistors. Thermistors prepared using a solid-state process exhibited a more uniform distribution of elements when two dispersants ammonium citrate and polyether P123 were incorporated during the ball milling stage. The coefficients of variation of room-temperature resistivity (ρ25) and material constants (B25/50) for samples prepared without dispersants were 17.433

With the ever-growing demand for high-capacity energy storage technologies, lithium-ion batteries (LIBs) have drawn increasing attention. Ti2B2, a typical two-dimensional MBenes material, has been considered as a strong contender for anode materials of LIBs with significant performance. However, the limited Li storage capacity of MBenes has hindered its wide applications. To address this issue, we have functionalized Janus-structured MBenes, denoted as Ti2B2XaXb (X-a/X-b = N, O, S, Se). Employing first-principles simulations based on density functional theory, we have investigated the geometric characteristics and electrochemical properties of Ti2B2XaXb. Our results reveal that Ti2B2NO exhibits an exceptionally large theoretical specific capacity of 1091.17 mAh center dot g(-1), improved by 2.4 times compared with the pristine Ti2B2 (456 mAh center dot g(-1)). Li atoms on the O side of Ti2B2NO possess a low diffusion barrier of 0.33 eV, which is conducive to the rapid charging and discharging of the battery. Moreover, the open-circuit voltage of Ti2B2NO within the safe voltage range of 0-1 V ensures the safety of battery operation. Overall, our study sheds light on understanding the underlying mechanism of surface functionalization on the Li storage properties of Janus-structured MBenes from atomic-scale, laying the groundwork for future design of high-performance anode materials.

Unlocking the restricted interlayer carrier transfer in a two-dimensional perovskite is a crucial means to achieve the harmonization of efficiency and stability in perovskite solar cells. In this work, the effects of conjugated organic molecules on the interlayer carrier dynamics of 2D perovskites were investigated through nonadiabatic molecular dynamics simulations. We found that elongated conjugated organic cations contributed significantly to the accelerated interlayer carrier dynamics, originating from lowered transport barrier and boosted π-p coupling between organic and inorganic layers. Utilizing conjugated molecules of moderate length as spacer cations can yield both superior efficiency and exceptional stability simultaneously. However, conjugated chains that are too long lead to structural instability and stronger carrier recombination. The potential of conjugated chain-like molecules as spacer cations in 2D perovskites has been demonstrated in our work, offering valuable insights for the development of high-performance perovskite solar cells.

Among the various types of cathode materials for sodium-ion batteries, NaFePO4 has attracted much attention due to its high theoretical capacity (155 mAh g−1), low cost, and high structural stability. However, the thermodynamically stable maricite form of NaFePO4 is regarded as electrochemically inactive because of its closed framework, which lacks pathways for Na⁺ diffusion. While numerous modification techniques exist, many require substantial energy input. In this study, the NaFePO4/C cathode materials with amorphous and maricite phases were in situ constructed through an extremely simple sol–gel method at different calcination temperatures without incorporating other complicated technology. All of the microstructure, phase components, particle size, and specific surface of NaFePO4/C cathode materials were well controlled by this one-step method. Among them, the NaFePO4/C with amorphous and maricite phases calcined at 450 °C had an excellent electrochemical performance, the discharge specific capacity maintained at 123.6 mAh g−1 after 10 cycles and becomes stable, and the capacity decay rate was only 4.00

Humidity is a key factor in affecting the long-term stability of perovskite solar cells. However, how water interacts with the perovskite film and influences the individual energy conversion process in perovskite solar cells remains virtually unexplored. By using ab initio molecular dynamics and nonadiabatic molecular dynamics, we reveal that the MAX-terminated surface is more susceptible to water erosion. The intrusion of water brings in severe lattice distortion, whose degree follows the law of MAPbI3 > MAPbBr3 > MAPbCl3, thereby leading to attenuation in optical absorbance. Unexpectedly, the carrier lifetimes of hydrated MAX-terminated systems are prolonged, while the PbX-terminated surfaces are largely unaffected. This is due to the dielectric shielding effect of invading water molecules, hindering electron-hole recombination. Our results shed light on a comprehensive understanding of the complex effect of humidity on the perovskite performance, rationalize the contradictory experimental observations, and provide novel insights for further optimization of renewable energy devices.

Organic inhibitors provide advantages for corrosion protection through formation of chelation layers. However, individual inhibitors have weak inhibition efficiency when they are exposed to neutral media containing chloride ions. In this study, corrosion resistance of Mg alloy AZ91D is synergistically enhanced by combining green chicory (CA) extracts with metal cations (Ca2+, Fe3+, Fe2+, and Ni2+). The Mg(OH)2 and MgO corrosion products are porous in the early stages of immersion. The main organic compounds in CA including caffeic acid (Caf) and chicoric acid (Chi), which combine with inorganic cations via chelation reaction, are adsorbed on the corroded area. The large Bader charge and adsorption energies of Chi-Calcium-Chi (CaChi) complexes determined through density functional theory calculations suggest that CaChi interacts strongly with inorganic cations. The combined organic–inorganic inhibitors can therefore be absorbed firmly on the Mg substrate to form an active inhibitory layer. Among the various investigated CA-cation mixtures, CA-Ca2+ exhibited the highest anti-corrosion effect after immersion for 120 h and a corrosion current density (icorr), corrosion potential (Ecorr), and inhibition efficiency (η) of 0.09 ± 0.03 μA·cm−2, –0.87 ± 0.03 V (vs. SCE), and 92%, respectively. This work provides an effective approach for corrosion protection through combination of organic and inorganic inhibitors.

Large titanium component fabricated using Wire Arc Additive Manufacturing (WAAM) remains a challenge as it is difficult to obtain uniform material properties, such as corrosion resistance, for industrial applications. In this study, corrosion performance of Ti-6Al-4 V alloy that have been fabricated using WAAM with magnetic arc oscillations were fully explored by means of material characterization and electrochemical corrosion testing. Compared to stable arc, oscillated arc specimens impart superior corrosion resistance owing to refined & alpha; grains that bring substantial grain boundaries to produce copious ion position or reactive site, allowing for rapid formation of passive film which is insusceptible to chloride-induced localized attack. For typical & alpha; + & beta; structure, lamellar & alpha; size plays a critical role in passive film generation, growth and dissolution in corrosive media. The research outcomes provide a better understanding of corrosion behavior for Ti-6Al-4 V alloy fabricated by WAAM, which will benefit further process design and improvement.

Borophene-based van der Waals heterostructures have demonstrated enormous potential in the realm of optoelectronic and photovoltaic devices, which has sparked a wide range of interest. However, a thorough understanding of the microscopic excited-state electronic dynamics at interfaces is lacking, which is essential for determining the macroscopic optoelectronic and photovoltaic performance of borophene-based devices. In this study, photoexcited carrier dynamics of β12 , χ3 , and α΄ borophene/MoS2 heterostructures are systematically studied based on time-domain nonadiabatic molecular dynamics simulations. Different Schottky contacts are found in borophene/semiconductor heterostructures. The interplay between Schottky barriers, electronic coupling, and the involvement of different phonon modes collectively contribute to the unique carrier dynamics in borophene-based heterostructures. The diverse borophene allotropes within the heterostructures exhibit distinct and selective carrier transfer behaviors on an ultrafast timescale: electrons tunnel into α΄ borophene with an ultrafast transfer rate (≈29 fs) in α΄/MoS2 heterostructures, whereas β12 borophene only allows holes to migrate with a lifetime of 176 fs. The feature enables efficient charge separation and offers promising avenues for applications in optoelectronic and photovoltaic devices. This study provides insight into the interfacial carrier dynamics in borophene-based heterostructures, which is helpful in further design of advanced 2D boron-based optoelectronic and photovoltaic devices.

Phonon-assisted photon upconversion holds great potential for numerous applications, e.g., optical refrigeration. However, traditional semiconductors face energy gain limitations due to thermal energy, typically achieving only ~25 milli–electron volts at room temperature. Here, we demonstrate that quasi–two-dimensional perovskites, with a soft hybrid organic-inorganic lattice, can efficiently upconvert photons with an anti-Stokes shift exceeding 200 milli–electron volts. By using microscopic transient absorption measurements and density functional theory calculations, we explicate that the giant energy gain stems from strong lattice fluctuation leading to a picosecond timescale transient band energy renormalization with a large energy variation of around ±180 milli–electron volts at room temperature. The motion of organic molecules drives the deformation of inorganic framework, providing energy and local states necessary for efficient upconversion within a time constant of around 1 ps. These results establish a deep understanding of perovskite-based photon upconversion and offer previously unknown insights into the development of various upconversion applications.