Search Results (196)

Electrocatalytic urea oxidation reaction (UOR) is a promising dual-purpose approach for hydrogen production and wastewater treatment, addressing critical energy and environmental challenges. However, conventional anode materials often suffer from limited active sites and high charge transfer resistance, restricting UOR efficiency. To overcome these issues, a novel NiP@PNC/NF electrocatalyst was developed via a one-step thermal annealing process under nitrogen, integrating nickel phosphide (NiP) with phosphorus and nitrogen co-doped carbon nanotubes (PNCs) on a nickel foam (NF) substrate. This design enhances catalytic activity and charge transfer, achieving current densities of 50 mA cm⁻² at 1.34 V and 100 mA cm⁻² at 1.43 V versus the reversible hydrogen electrode (RHE). The electrode’s high electrochemical surface area (235 cm²) and double-layer capacitance (94.1 mF) reflect abundant active sites, far surpassing NiP/NF (48 cm², 15.8 mF) and PNC/NF (39.5 cm², 12.9 mF). It maintains exceptional stability, with only a 16.3% performance loss after 35 h, as confirmed by HR-TEM showing an intact nanostructure. Our single-step annealing technique provides simplicity, scalability, and efficient integration of NiP nanoparticles inside a PNC matrix on nickel foam. This method enables consistent distribution and robust substrate adhesion, which are difficult to attain with multi-step or more intricate techniques. Full article

The simultaneous generation of hydrogen fuel and wastewater remediation via electrocatalytic urea oxidation has emerged as a promising approach for sustainable energy and environmental solutions. However, the practical application of this process is hindered by the limited active sites and high charge-transfer resistance of conventional anode materials. In this work, we introduce a novel CoP@P, N-CNTs/NF electrocatalyst, fabricated through a facile one-step thermal annealing technique. Comprehensive characterizations confirm the successful integration of CoP nanoparticles and phosphorus/nitrogen co-doped carbon nanotubes (P, N-CNTs) onto nickel foam, yielding a unique hierarchical structure that offers abundant active sites and accelerated electron transport. As a result, the CoP@P, N-CNTs/NF electrode achieves outstanding urea oxidation reaction (UOR) performance, delivering current densities of 158.5 mA cm⁻² at 1.5 V and 232.95 mA cm⁻² at 1.6 V versus RHE, along with exceptional operational stability exceeding 50 h with negligible performance loss. This innovative, multi-element-doped electrode design marks a significant advancement in the field, enabling highly efficient UOR and energy-efficient hydrogen production. Our approach paves the way for scalable, cost-effective solutions that couple renewable energy generation with effective wastewater treatment. Full article

Developing high-performance photocatalysts for solar hydrogen production requires the synergistic modulation of chemical composition, nanostructure, and charge carrier transport pathways. Herein, we report a Cs and P co-doped tubular graphitic carbon nitride (Cs/PTCN-x) photocatalyst synthesized via a strategy that integrates elemental doping with morphological engineering. Structural characterizations reveal that phosphorus atoms substitute lattice carbon to form P-N bonds, while Cs⁺ ions intercalate between g-C₃N₄ layers, collectively modulating surface electronic states and enhancing charge transport. Under visible-light irradiation (λ ≥ 400 nm), the optimized Cs/PTCN-3 catalyst achieves an impressive hydrogen evolution rate of 8.085 mmol·g⁻¹·h⁻¹—over 33 times higher than that of pristine g-C₃N₄. This remarkable performance is attributed to the multidimensional synergy between band structure tailoring and hierarchical porous tubular architecture, which together enhance light absorption, charge separation, and surface reaction kinetics. This work offers a versatile approach for the rational design of g-C₃N₄-based photocatalysts toward efficient solar-to-hydrogen energy conversion. Full article

Developing efficient and durable electrocatalysts for the alkaline hydrogen evolution reaction (HER) is crucial for sustainable hydrogen production. Herein, we report a novel RuP₂/Mn₂P₂O₇ heterojunction anchored on a three-dimensional nitrogen and phosphorus co-doped porous carbon (RuP₂/Mn₂P₂O₇/NPC) framework as a high-performance HER catalyst, synthesized via a controlled pyrolysis–phosphidation strategy. The heterostructure achieves uniform dispersion of ultrafine RuP₂/Mn₂P₂O₇ heterojunctions with well-defined interfaces. Furthermore, phosphorus doping restructures the electronic configuration of Mn and Ru species at the RuP₂/Mn₂P₂O₇ heterointerface, enabling enhanced catalytic activity through the accelerated electron transfer and kinetics of the HER. This RuP₂/Mn₂P₂O₇/NPC catalyst exhibits exceptional HER activity with 1 M KOH, requiring only 69 mV of overpotential to deliver 10 mA·cm⁻² and displaying a small Tafel slope of 69 mV·dec⁻¹, rivaling commercial 20% Pt/C. Stability tests reveal negligible activity loss over 48 h, underscoring the robustness of the heterostructure. The RuP₂/Mn₂P₂O₇ heterojunction demonstrates markedly reduced overpotentials for the electrochemical HER process, highlighting its enhanced catalytic efficiency and improved cost-effectiveness compared to the conventional catalytic systems. This work establishes a strategy for designing a transition metal phosphide heterostructure through interfacial electronic modulation, offering broad implications for energy conversion technologies. Full article

The catalytic activity of monolayer and bilayer boron-doped edge black phosphorene nanoribbons (BPNRs) as electrocatalysts for the nitrogen reduction reaction (NRR) was investigated using first-principles calculations based on density functional theory (DFT). The results indicate that boron incorporation facilitates effective N₂ adsorption at specific BPNR edges, thereby achieving superior NRR electrocatalytic performance. Through NRR screening criteria, six candidate edges (B@ZZ₃-1, B@ZZ₄-1, B@AC₀-1, B@ZZ₀^AA-1, B@ZZ₁^AB-3, and B@ZZ₄^AA-3) were identified. Electronic property analysis revealed that boron doping significantly reduces the bandgap of BPNRs and enhances catalytic activity by promoting electron accumulation at boron sites. Free energy pathway calculations demonstrated that B@AC₀-1, B@ZZ₀^AA-1, and B@ZZ₁^AB-3 exhibit overpotentials of 0.19 V, 0.28 V, and 0.15 V, respectively, during the NRR process, outperforming other phosphorus-based catalysts in activity. Full article

Accurately controlling the mechanical properties of silicon is essential for developing high-performance micro-devices and systems. In this study, we investigate the influence of phosphorus doping on the elastic constants of silicon across a wide temperature range using a combination of tight-binding simulations and deformation potential theory. The mechanical properties were derived using Keyes’s framework integrated with Fermi–Dirac statistics. The Goodwin–Skinner–Pettifor functional form was applied to estimate dopant-induced stress potentials and their effect on lattice stiffness. In particular, we investigated the change in elastic constants and their temperature dependence under ultra-high doping concentrations. The results show a monotonic decrease in c₁₁ and a non-monotonic increase in c₁₂ with both temperature and doping, while c₄₄ remains relatively unaffected, consistent with experimental and theoretical studies. These changes are attributed to anisotropic carrier redistribution among conduction band valleys and strain-modulated interactions between valleys. The novelty of this work lies in the explicit, atomistically informed calculation of deformation potential constants using tight-binding parameters specific to phosphorus doping in silicon, enabling the accurate prediction of temperature-dependent elastic constants and anisotropic mechanical behaviour in emerging microsystem applications. Full article

Few-layer black phosphorus (BP) holds significant potential for next-generation electronics due to its tunable bandgap and high carrier mobility. The layer modulation of BP is essential in the applications of electronic devices ascribed to its thickness-dependent electronic properties. However, precisely controlling its thickness still presents a challenge for optimizing performance. In this study, we demonstrate that BP can be precisely thinned when exposed to dry oxygen (40% humidity, low oxygen concentration) in a dark environment, which is different from that exposed to humid oxygen (100% humidity, low oxygen concentration) without light illumination. The thinned BP not only demonstrates enhanced stability but also exhibits significant improvements in its electrical properties. The variation in bandgap from 0.3 to 2 eV, resulting in the I_ON/I_OFF ratio increased from 10³ to 10⁶, and the hole mobility improved from 235 cm² V⁻¹ s⁻¹ to 851 cm² V⁻¹ s⁻¹, was ascribed to the layer-by-layer thinning and p-type doping effects induced by the formed P_xO_y. Our finding demonstrates significant potential of BP in future nanoelectronic and optoelectronic applications. Full article

Although lithium-ion batteries are considered an ideal postulant for renewable energy harvesting, storage and applications, these batteries show promising performance; however, at the same time, these harvesting devices suffer from some major limitations, including scarce lithium resources, high cost, toxicity and safety concerns. Potassium ion batteries (PIBs) can be proven a favorable alternative to metal ion batteries because of their widespread potassium reserves, low costs and enhanced protection against sparks. In this study, DFT simulations were employed using the B3LYP/6-311⁺⁺g(d p) method to explore the application of graphene and its doped variants (N,B,P-graphene) as potential anode materials for PIBs. Various key parameters such as adsorption energy, Gibbs free energy, molecular orbital energies, non-covalent interactions, cell voltage, electron density distribution and density of states were computed as a means to evaluate the suitability of materials for PIB applications. Among the four structures, nitrogen- and phosphorus-doped graphene exhibited negative Gibbs free energy values of −0.020056 and −0.021117 hartree, indicating the thermodynamic favorability of charge transfer processes. Doping graphene with nitrogen and phosphorus decreases the HOMO-LUMO gap energy, facilitating efficient ion storage and charge transport. The doping of nitrogen and phosphorus increases the cell voltage from −1.05 V to 0.54 V and 0.57 V, respectively, while boron doping decreases the cell voltage. The cell voltage produced by graphene and its doped variants in potassium ion batteries has the following order: P-graphene (0.57 V) > N-graphene (0.54 V) > graphene (−1.05 V) > B-graphene (−1.54 V). This study illustrates how nitrogen- and phosphorus-doped graphene can be used as a propitious anode electrode for PIBs. Full article

This study examines a catalyst based on graphitic carbon nitride (g-C₃N₄) for synthesizing glycerol carbonate through the coupling reaction of glycerol and CO₂. In this research, we focus on simultaneously improving CO₂ emission reduction and glycerol valorization by co-doping g-C₃N₄ with phosphorus (P), sulfur (S), magnesium (Mg), and lithium (Li) for a better catalytic performance. The catalysts were prepared through a one-step thermal condensation process and characterized using XRD, SEM, TGA, FTIR, and nitrogen adsorption–desorption techniques. The co-doping further enhanced the surface chemical properties, Lewis acidity, basicity, and thermal stability, evidenced by the lower crystallinity, wider pore, and better catalytic performance as assessed through glycerol carbonylation reaction, optimized using a Box–Behnken design. The MgPSCN catalyst exhibited the highest glycerol conversion (68.72%) and glycerol carbonate yield (44.90%) at 250 °C, using 50 mg catalyst and 10 bar pressure. The model accuracy was validated by ANOVA (R² > 0.99; p values < 0.0001). The results indicated that doping significantly enhanced the catalytic performance, most likely due to improved electron charge transfer and structural distortions within the g-C₃N₄ framework. Such a process highlights the potential of co-doped g-C₃N₄ catalysts for the sustainable glycerol utilization and valorization of CO₂ through a scalable pathway toward green chemical synthesis—an approach that comes in line with worldwide decarbonization goals. Full article

Accurate predictions of elastic properties under varying doping concentrations and temperatures are critical for designing reliable silicon-based micro-/nano-electro-mechanical systems (MEMS/NEMS). Empirical potentials typically lack accuracy for elastic predictions, whereas density functional theory (DFT) calculations are precise but computationally expensive. In this study, we developed a highly accurate and efficient machine learning-based Deep Potential (DP) model to predict the elastic constants of phosphorus-doped silicon (Si_64−xP_x, x = 0, 1, 2, 3, 4) within a temperature range of 0–500 K. The DP model was rigorously validated against benchmark DFT results. At 0 K, the elastic constants predicted by our DP model exhibited excellent agreement with experimental data, achieving a mean absolute percentage error (MAPE) of only 2.88%. We investigated the effects of doping on elastic constants in single-crystal silicon and determined their second-order temperature coefficients. The calculations demonstrated distinct doping-induced variations, showing pronounced decreases in C₁₁ and C₄₄ and a moderate increase in C₁₂. Finite-element analyses using the fitted temperature coefficients indicated improved thermal stability of silicon resonators through phosphorus doping. Our study explores the integration of machine learning-based atomic-scale simulations with MEMS/NEMS design, providing practical guidance for optimal dopant selection to enhance silicon resonator thermal stability. Full article

Bifacial solar cells are the leading technology, and the number of steps in the manufacturing process influences the processing time and production cost. The goal of this paper is to optimize the boron back surface field (B-BSF) produced with reduced thermal steps and to analyze its influence on the electrical parameters and bifaciality coefficients of p-type bifacial PERT solar cells. The boron diffusion and a silicon oxide layer grown as a phosphorus diffusion barrier were carried out in a single thermal step, according to the patent granted BR102012030606-9. The sheet resistance of the emitter and B-BSF were not affected by the reduced thermal steps, demonstrating the effectiveness of the silicon oxide layer as a barrier to phosphorus diffusion in the boron-doped side. The short-circuit current density with incident irradiance on the boron-doped side was impacted by the B-BSF sheet resistance, affecting the efficiency and the maximum power bifaciality coefficient. The high recombination in the pp⁺ region limited the maximum power bifaciality coefficient to approximately 0.7, which is typical in p-type solar cells. Considering the achieved results, the boron and phosphorus diffusion performed with reduced thermal steps produces bifacial p-PERT solar cells with typical bifaciality, avoiding two thermal steps for silicon oxide growth and chemical etching and cleaning. Full article

Biomass, as a renewable carbon resource, holds broad application prospects. Among various bio-based platform molecules, furan derivatives play a significant role in green chemical production. Notably, the conversion of 2-methylfuran (2-MF) to 3-acetyl-1-propanol (3-AP) over bifunctional catalysts has attracted considerable interest. In this study, a Pd@PHZSM-5 catalyst was prepared by encapsulating Pd nanoparticles within P-doped HZSM-5 for 2-MF conversion. The encapsulation improved Pd dispersion and metal–acid synergy, enhancing both catalytic activity and 3-AP selectivity. Additionally, phosphorus doping increased HZSM-5 crystallinity, resulting in excellent stability. This work provides a feasible strategy for optimizing metal–acid cooperation, offering theoretical guidance for bifunctional catalysis and biomass valorization. Full article

The tailored crystalline configuration coupled with submicron particles would be conducive to superior ionic conductivity, which could further improve the cycle life of lithium-ion batteries (LIBs). Here, manganese phosphide (Mn_5.64P₃) particles with hexagonal crystal structure embedded into nitrogen/phosphorus (N/P) co-doped carbon shells (Mn_5.64P₃-C) are successfully prepared by the self-template and recrystallization–self-assembly method. The electrochemical properties of as-synthesized Mn_5.64P₃-C as anode materials for LIBs are systematically investigated. The XRD and HRTEM combined with SAED indicate that the prepared Mn_5.64P₃-C hybrid with the ratio of 1:10 of Mn:C present a hexagonal crystal structure covered with a carbon layer. During charging/discharging at the current density of 0.5 A g⁻¹, the Mn_5.64P₃-C electrode exhibits the reversible capacity of 160 mAh g⁻¹ after 3000 cycles with high-capacity retention. The ex-situ XRD of initial discharge/charge process at different voltages implies that the Mn_5.64P₃ could be transformed to the amorphous Li_xMn_yP_z. The N/P co-doped carbon shells can provide high specific area for electrolyte infiltration, and act as the buffer matrix to suppress the loss of the Mn_5.64P₃ active material during cycling. The Mn_5.64P₃ with the hexagonal crystal structure and N/P co-doped carbon shells could promote the further optimization and development of manganese phosphide for high-performance LIBs. Full article

With the rapid development of high-speed imaging, aerospace, and telecommunications, high-performance photodetectors across a broadband spectrum are urgently demanded. Due to abundant surface configurations and exceptional electronic properties, two-dimensional (2D) materials are considered as ideal candidates for broadband photodetection applications. However, broadband photodetectors with both high responsivity and fast response time remain a challenging issue for all the researchers. This review paper is organized as follows. Introduction introduces the fundamental properties and broadband photodetection performances of transition metal dichalcogenides (TMDCs), perovskites, topological insulators, graphene, and black phosphorus (BP). This section provides an in-depth analysis of their unique optoelectronic properties and probes the intrinsic physical mechanism of broadband detection. In Two-Dimensional Material-Based Broadband Photodetectors, some innovative strategies are given to expand the detection wavelength range of 2D material-based photodetectors and enhance their overall performances. Among them, chemical doping, defect engineering, constructing heterostructures, and strain engineering methods are found to be more effective for improving their photodetection performances. The last section addresses the challenges and future prospects of 2D material-based broadband photodetectors. Furthermore, to meet the practical requirements for very large-scale integration (VLSI) applications, their work reliability, production cost and compatibility with planar technology should be paid much attention. Full article

The concurrent preservation of structural integrity and improvement of electrical conductivity in FeP₂ anodes presents a persistent challenge. Herein, FeP₂ nanoparticles embedded within a 3D N-doped honeycomb-like carbon framework composite (FeP₂@NHC) are synthesized through a phosphorization process with a honeycomb-like Fe₃C@NHC as a precursor. The in situ incorporation of FeP₂ nanoparticles into the 3D carbon matrix effectively restrains the aggregation, pulverization, and stripping of material during cycling, and significantly enhances reaction kinetics and structural stability, achieving a superior electrochemical performance. Specifically, FeP₂@NHC electrodes demonstrate remarkable reversible capacity (1433.9 mA h g⁻¹ at 0.1 A g⁻¹), excellent rate-capability (399.9 mA h g⁻¹ at 10 A g⁻¹), and ultra-long cycle life (631.5 mA h g⁻¹ after 1000 cycles at 2 A g⁻¹). Moreover, XRD analysis reveals that iron-rich Fe₃C and Fe₃O₄ precursors can react with NaH₂PO₂ to form FeP₂ and FeP, respectively. This study offers a rational and practical strategy for designing other phosphorus-rich metal phosphide anode materials. Full article