N-doped graphene quantum dot-decorated N-TiO2/P-doped porous hollow g-C_(3)N_(4) nanotube composite photocatalysts for antibiotic photodegradation and H2 production

Exclusive responsiveness to ultraviolet light (~3.2 eV) and high photogenerated charge recombination rate are the two primary drawbacks of pure TiO_(2). We combined N-doped graphene quantum dots (N-GQDs), morphology regulation, and heterojunction construction strategies to synthesize N-GQD/N-doped TiO_(2)/P-doped porous hollow g-C_(3)N_(4) nanotube (PCN) composite photocatalysts (denoted as G-TPCN). The optimal sample (G-TPCN doped with 0.1wt% N-GQD, denoted as 0.1% G-TPCN) exhibits significantly enhanced photoabsorption, which is attributed to the change in bandgap caused by elemental doping (P and N), the improved light-harvesting resulting from the tube structure, and the upconversion effect of N-GQDs. In addition, the internal charge separation and transfer capability of0.1% G-TPCN are dramatically boosted, and its carrier concentration is 3.7, 2.3, and 1.9 times that of N-TiO_(2), PCN, and N-TiO_(2)/PCN(TPCN-1), respectively. This phenomenon is attributed to the formation of Z-scheme heterojunction between N-TiO_(2) and PCNs, the excellent electron conduction ability of N-GQDs, and the short transfer distance caused by the porous nanotube structure. Compared with those of N-TiO_(2), PCNs, and TPCN-1, the H2 production activity of 0.1%G-TPCN under visible light is enhanced by 12.4, 2.3, and 1.4times, respectively, and its ciprofloxacin (CIP) degradation rate is increased by 7.9, 5.7, and 2.9 times, respectively. The optimized performance benefits from excellent photoresponsiveness and improved carrier separation and migration efficiencies. Finally, the photocatalytic mechanism of 0.1% G-TPCN and five possible degradation pathways of CIP are proposed. This study clarifies the mechanism of multiple modification strategies to synergistically improve the photocatalytic performance of 0.1% G-TPCN and provides a potential strategy for rationally designing novel photocatalysts for environmental remediation and solar energy conversion.

Controlled preparation of P-doped g-C3N4 nanosheets for efficient photocatalytic hydrogen production

Hydrogen production by photolysis of water by sunlight is an environmentally-friendly preparation technology for renewable energy.Graphitic carbon nitride(g-C3N4),despite with obvious catalytic effect,is still unsatisfactory for hydrogen production.In this work,phosphorus element is incorporated to tune g-C3N4's property through calcinating the mixture of g-C3N4 and Na H2PO2,sacrificial agent and co-catalyst also been supplied to help efficient photocatalytic hydrogen production.Phosphorus(P)doped g-C3N4 samples(PCN-S)were prepared,and their catalytic properties were studied.X-ray diffraction(XRD),X-ray photoelectron spectroscopy(XPS),scanning electron microscopy(SEM)and ultraviolet diffuse reflection(UV-DRS)were used to study their structures and morphologies.The results show that the reaction rate of PCN-S is 318μmol·h^-1·g^-1,which is 2.98 times as high as pure carbon nitride nanosheets(CN)can do.Our study paves a new avenue,which is simple,environment-friendly and sustainable,to synthesize highly efficient P doping g-C3N4 nanosheets for solar energy conversion.

P-doped mesoporous carbons for high-efficiency electrocatalytic oxygen reduction

Chemically modified carbonaceous materials have attained utmost attention in the fields of renewable energy storage and conversion,due to the controllable physicochemical properties,tailorable micro-/nanostructures,and respectable stability.Herein,P-doped mesoporous carbons were synthesized by using F127 as the soft template,organophosphonic acid as the P source and phenolic resin as the carbon source.Small amounts of iron species were introduced to act as a graphitization catalyst.The synthesized carbons exhibit the well-defined wormhole-like pore structure featuring high specific surface area and homogenously doped P heteroatoms.Notably,introducing iron species during the synthesis process can optimize the textural properties and the degree of graphitization of carbon materials.The doping amount of P has an important effect on the porous structure and the defect degree,which correspondingly influence the active sites and the oxygen reduction reaction(ORR)activity.The resultant material presents superior catalytic activity for the ORR,together with remarkably enhanced durability and methanol tolerance in comparison with the commercial Platinum catalyst,demonstrating the possibility for its use in electrode materials and electronic nanodevices for metal-air batteries and fuel cells.

A comparative study on p-doping behavior of polythiophenes with CH_3SO_3H

Four kinds of polythiophenes have been doped with CH3SO3H in CHCl3 under air,oxygen,and nitrogen. In the doping of two types of poly(3-hexylthiophene)s,P3HexTh(Zn/Ni)and P3HexTh(Fe)with different contents of a head-to-tail unit,the p-doping occurs at a similar rate.The reaction between poly(3-dodecylthiophene),P3DodTh,and the acid takes place more rapidly.P3OBuTh with a butoxy substituent undergoes more facile p-doping and receives photochemical reaction with CHCl3,and this reaction obeys a pseudo-first-order rate law with a rate constant kobs of 1.42×10-5s-1at room tempera- ture.

P-doped BN nanosheets decorated graphene as the functional interlayer for Li–S batteries

Lithium–sulfur(Li–S)batteries have attracted much attention due to their ultrahigh theoretical specific capacity.However,serious capacity attenuation caused by shuttle effect still inhibits the performance improvement.Herein,a modified separator consists of the few-layer graphene as a highly conductive network and stable scaffold to support P-doped boron nitride(denoted as BN-P@GO)as the functional interlayer of Li–S batteries.The cell with the interlayer provides an initial discharge capacity as high as1045.3 mAh g^-1,and retains a high reversible capacity of 728.7 mAh g^-1 at 1 C after 500 cycles with a capacity decay of 0.061%per cycle.Moreover,the rate capability is also superior to cells with BN@GO or BN-P interlayers,i.e.reversible capcity of 457.9 mAh g^-1 even at 3 C.The excellent electrochemical performance is ascribed to the synergistic effect of physical barrier and chemical adsorption for dissolved polysulfides provided by the modified layer.Furhtermore,it also mitigates the polarization and promotes kinetic reactions of the cells.This work provides a concise and effective method for commercialization of lithium–sulfur batteries.

Synergistic effect of Co（Ⅱ）-hole and Pt-electron cocatalysts for enhanced photocatalytic hydrogen evolution performance of P-doped g-C3N4

g-C3N4 is a metal-free semiconductor and a potential candidate for photocatalytic H2 production,however,the drawbacks,rapid recombination rate and limited migration efficiency of photogenerated carriers,restrict its photocatalytic activity.Herein,Co(II)as a hole cocatalyst modified P-doped g-C3N4 were successfully prepared to ameliorate the separation efficiency of photoinduced carriers and enhance the photocatalytic hydrogen production.The photocatalytic results demonstrated that the P-doped g-C3N4(PCN)exhibited higher photocatalytic activity compared with pure g-C3N4,while Co(II)/PCN photocatalyst exhibited further enhancement of photocatalytic performance.The proposed possible mechanism based on various characterizations is that P-doping can modulate the electronic structure of g-C3N4 to boost the separation of photogenerated-e-and h+;while the synergistic effect of both Co(II)(as hole cocatalyst)and Pt(as electron cocatalyst)can not only lead to the directional shunting of photogenerated e+-h?pairs,but further accelerate the photogenerated electrons transfer to Pt in order to join the photocatalytic reduction process for hydrogen evolution.As a result,the transportation and separation of photoinduced carriers were accelerated to greatest extent in the Pt/Co(II)/PCN photocatalyst.

Hierarchical Self-assembly of Well-Defined Louver-Like P-Doped Carbon Nitride Nanowire Arrays with Highly Effcient Hydrogen Evolution

Self-assembled nanostructure arrays integrating the advantages of the intrinsic characters of nanostructure as well as the array stability are appealing in advanced materials.However,the precise bottom-up synthesis of nanostructure arrays without templates or substrates is quite challenging because of the general occurrence of homogeneous nucleation and the difficult manipulation of noncovalent interactions.Herein,we first report the precisely manipulated synthesis of well-defined louver-like P-doped carbon nitride nanowire arrays(L-PCN)via a supramolecular self-assembly method by regulating the noncovalent interactions through hydrogen bond.With this strategy,CN nanowires align in the outer frame with the separation and spatial location achieving ultrastability and outstanding photoelectricity properties.Significantly,this self-assembly L-PCN exhibits a superior visible light-driven hydrogen evolution activity of 1872.9μmol h^−1 g^−1,rendering a^25.6-fold enhancement compared to bulk CN,and high photostability.Moreover,an apparent quantum efficiency of 6.93%is achieved for hydrogen evolution at 420±15 nm.The experimental results and first-principles calculations demonstrate that the remarkable enhancement of photocatalytic activity of L-PCN can be attributed to the synergetic effect of structural topology and dopant.These findings suggest that we are able to design particular hierarchical nanostructures with desirable performance using hydrogen-bond engineering.

P-induced electron transfer interaction for enhanced selective hydrogenation rearrangement of furfural to cyclopentanone

Optimizing the intrinsic activity of non-noble metal by precisely tailoring electronic structure offers an appealing way to construct cost-effective catalysts for selective biomass valorization.Herein,we reported a P-doping bifunctional catalyst(Ni-P/mSiO_(2))that achieved 96.6%yield for the hydrogenation rearrangement of furfural to cyclopentanone at mild conditions(1 MPaH_(2),150°C).The turnover frequency of Ni-P/mSiO_(2)was 411.9 h^(-1),which was 3.2-fold than that of Ni/mSiO_(2)(127.2 h^(-1)).Detailed characterizations and differential charge density calculations revealed that the electron-deficient Niδ+species were generated by the electron transfer from Ni to P,which promoted the ring rearrangement reaction.Density functional theory calculations illustrated that the presence of P atoms endowed furfural tilted adsorb on the Ni surface by the C=O group and facilitated the desorption of cyclopentanone.This work unraveled the connection between the localized electronic structures and the catalytic properties,so as to provide a promising reference for designing advanced catalysts for biomass valorization.

Facile Semiconductor p-n Homojunction Nanowires with Strategic p-Type Doping Engineering Combined with Surface Reconstruction for Biosensing Applications

Photosensors with versatile functionalities have emerged as a cornerstone for breakthroughs in the future optoelectronic systems across a wide range of applications.In particular,emerging photoelectrochemical(PEC)-type devices have recently attracted extensive interest in liquid-based biosensing applications due to their natural electrolyte-assisted operating characteristics.Herein,a PEC-type photosensor was carefully designed and constructed by employing gallium nitride(GaN)p-n homojunction semiconductor nanowires on silicon,with the p-GaN segment strategically doped and then decorated with cobalt-nickel oxide(CoNiO_(x)).Essentially,the p-n homojunction configuration with facile p-doping engineering improves carrier separation efficiency and facilitates carrier transfer to the nanowire surface,while CoNiO_(x)decoration further boosts PEC reaction activity and carrier dynamics at the nanowire/electrolyte interface.Consequently,the constructed photosensor achieves a high responsivity of 247.8 mA W^(-1)while simultaneously exhibiting excellent operating stability.Strikingly,based on the remarkable stability and high responsivity of the device,a glucose sensing system was established with a demonstration of glucose level determination in real human serum.This work offers a feasible and universal approach in the pursuit of high-performance bio-related sensing applications via a rational design of PEC devices in the form of nanostructured architecture with strategic doping engineering.

Modulating the microenvironment structure of single Zn atom:ZnN_(4)P/C active site for boosted oxygen reduction reaction

The electronic structure of catalytic active sites can be influenced by modulating the coordination bonding of the central single metal atom,but it is difficult to achieve.Herein,we reported the single Zn-atom incorporated dual doped P,N carbon framework(Zn-N_(4)P/C)for ORR via engineering the surrounding coordination environment of active centers.The Zn-N_(4)P/C catalyst exhibited comparable ORR activity(E_(1/2)=0.86 V)and significantly better ORR stability than that of Pt/C catalyst.It also shows respectable performance in terms of maximum peak power density(249.6 mW cm^(-2)),specific capacitance(779 mAh g^(-1)),and charge-discharge cycling stability for 150 hours in Zn-air battery.The high catalytic activity is attributed to the uniform active sites,tunable electronic/geometric configuration,optimized intrinsic activity,and faster mass transfer during ORR-pathway.Further,theoretical results exposed that the Zn-N_(4)P configuration is more electrochemically active as compared to Zn-N_(4) structure for the oxygen reduction reaction.

Effect of compensation doping on the electrical and optical properties of mid-infrared type-II InAs/GaSb superlattice photodetectors

This paper presents a theoretical study on the electrical and optical properties of mid-infrared type-II InAs/GaSb superlattices with different beryllium concentrations in the InAs layer of the active region. Dark current, resistancearea product, absorption coefficient and quantum efficiency characteristics are thoroughly examined. The superlattice is residually n-type and it becomes slightly p-type by varying beryllium-doping concentrations, which improves its electrical performances. The optical performances remain almost unaffected with relatively low p-doping levels and begin to deteriorate with increasing p-doping density. To make a compromise between the electrical and optical performances, the photodetector with a doping concentration of 3 ×10^15 cm-3 in the active region is believed to have the best overall performances.

Tuning Li nucleation and growth via oxygen vacancy-enriched 3D flexible self-supporting protection layer of P-Mn_(3)O_(4-x)for advanced lithium-sulfur batteries

Lithium sulfur batteries have attracted much attention due to their high theoretical specific energy and environmental friendliness.However,the practical application is severely plagued by the cycling life issues resulting from the uncontrollable generation and growth of Li dendrites.Herein,an innovative 3D flexible self-supporting Li anode protection layer of P-Mn_(3)O_(4-x)is constructed via a facile solvothermal method followed by an annealing process.Benefiting from the rich oxygen vacancies coupled with the 3D flexible self-supporting skeleton,abundant lithiophilic sites and high ionic conductivity are obtained,which succeed in guiding Li+homogeneous adsorption and redistribution,accelerating Li+diffusion rate,inducing Li+uniform deposition and nucleation.DFT calculations and experimental results conclusively demonstrate such a protection mechanism.Meanwhile,the effective anchoring and catalytic nature of polar P-Mn_(3)O_(4-x)can also be applied as an immobilization-diffusion-conversion host to improve polysulfides redox.Taking advantage of these merits,super-stable functions for Li symmetric cell matched with P-Mn_(3)O_(4-x)layer are achieved,which exhibits an ultralong lifespan of>5000 h with an ultralow overpotential of 20 m V,far lower than that of bare Li symmetric cell(overpotential of 800 m V only after 250 h)at high current densities of 5 m A cm^(-2)and high plating/stripping capacity of 10 m A h cm^(-2).Even in Li|P-Mn_(3)O_(4-x)||S full cell at 1 C,a high initial discharge specific capacity of 843.1 m A h g^(-1)is still delivered with ultralow capacity fading rate of 0.07%per cycle after 250 cycles,further confirming the synergistic regulation of P-Mn_(3)O_(4-x)for Li nucleation behavior.This work illustrates a sufficient guarantee of 3D protection layer coupled with oxygen vacancies in guiding Li diffusion and nucleation behavior and provides new guidance for promoting the development of advanced Li-S batteries.

Organophosphine ligand derived sandwich-structural electrocatalyst for oxygen evolution reaction

The synchronous construction of metal phosphate and phosphorus-doped carbon structures is of great significance to innovate the design,synthesis,and application of catalysts,as these phosphoruscontaining composite materials have shown a remarkable contribution to electrocatalysts.However,their preparation procedure generally involves using large amounts of excess phosphorus sources for phosphorization,which inevitably release poisonous PH_(3) or dangerous phosphorus vapor.Here,a strategy for in-situ formation of FePO_(4) embedded in P-doped carbon 2D nano film(FePO_(4)/PdC)is developed using a highly integrated precursor,which is a small molecular organophosphine ligand,1,1’bis(diphenylphosphine)ferrocene(DPPF).The multi-source precursor DPPF that contains Fe,P,and C is molecular-vapor-deposited on the nickel foam(NF)supported ZIF-67 nanosheets to obtain the composite catalyst,namely DPPF-500/ZIF-67/NF.FePO_(4)/PdC encapsulated the ZIF-67 derived Co/N-doped carbon matrix(Co NC)to form a sandwich structure FePO_(4)/PdC@CoNC.The constructed catalyst shows good performance for OER,requiring an overpotential of only 297 m V to deliver 600 m A/cm^(2) with a Tafel slope of 42.7 m V dec^(-1).DFT calculations demonstrate that the synergistic effects between the metal active center and P-doped carbon film reduce the energy barriers and improve electron transport.This method of constructing P-containing catalysts overcomes the demand for additional P sources to realize eco-friendly fabrication and yields a unique structure with good catalytic activity.

Coupling Co_(2)P nanoparticles onto N,P-doped biomass-derived carbon as efficient electrocatalysts for flexible Zn-air batteries

Catalysts for oxygen conversion play an important role in energy storage and conversion technologies such as metal-air batteries.Developing highly active stable,and low-cost catalysts is critical for further implementation of the above technologies.Herein,an efficien oxygen electrocatalyst with Co_(2)P nanoparticles(NPs)coupling onto N,P-doped porous carbon nanosheets(Co_(2)P@NPAC)derived from cotton stalk is successfully designed and prepared via activation,hydrothermal treatment,and pyrolysis procedure.The excellent properties of electrical conductivity,mass transfer,and synergistic integration between Co_(2)P and N,P-doped carbon endow Co_(2)P@NPAC composite with superior oxygen reduction reaction/oxygen evolution reaction(ORR/OER)performance.Co_(2)P@NPAC catalyst achieves ORR activity with half-wave potential of 0.85 V and high OER activity with overpotential of 261 mV at 10 mA·cm^(-2).The flexible Zn-air batteries(ZABs)based on Co_(2)P@NPAC catalyst revea outstanding performances with a high open-circuit voltage(1.38 V),a peak power density of(75 mW·cm^(-2)),and a low charge-discharge voltage gap(0.74 V,~200 cycles)The flexible ZABs express the stable discharge-charge voltage gap at various bending states.This work provides interesting inspiration for the ingenious design of efficien carbon electrocatalysts from biomass with potential application of energy storage and conversion devices.

P-doped CoSe_(2)nanoparticles embedded in 3D honeycomb-like carbon network for long cycle-life Na-ion batteries

We report for the first time a Na-ion battery anode material composed of P-doped CoSe_(2)nanoparticles(P-CoSe_(2))with the size of 5–20 nm that are uniformly embed in a 3 D porous honeycomb-like carbon network.High rate capability and cycling stability are achieved simultaneously.The honeycomb-like carbon network is rationally designed to support high electrical conductivity,rapid Na-ion diffusion as well as the accommodation of the volume expansion from the active P-CoSe_(2)nanoparticles.In particular,heteroatom P-doping within CoSe_(2)introduces stronger P-Co bonds and additional P-Se bonds that significantly improve the structure stability of P-CoSe_(2)for highly stable sodiation/desodiation over long-term cycling.P-doping also improves the electrical conductivity of the CoSe_(2)nanoparticles,leading to highly elevated electrochemical kinetics to deliver high specific capacities at high current densities.Benefiting from the unique nanostructure and atomic-level P-doping,the P-CoSe_(2)(2:1)/C anode delivers an excellent cycle stability with a specific capacity of 206.9 mA h g^(-1)achieved at 2000 mA g^(-1)after 1000 cycles.In addition,this material can be synthesized using a facile pyrolysis and selenization/phosphorization approach.This study provides new opportunities of heteroatom doping as an effective method to improve the cycling stability of Na-ion anode materials.

A novel P-doped and NCDs loaded g-C_(3)N_(4) with enhanced charges separation for photocatalytic hydrogen evolution

Graphite carbon nitride(g-C_(3)N_(4)) is a promising non-metal photocatalyst for photocatalytic hydrogen production, but its performance is still limited due to sluggish charges separation and low utilization of light.In this work, P-doped and N-doped carbon dots(NCDs) supported g-C_(3)N_(4)were successfully prepared via hydrothermal and polymerization reactions. The sub-bandgap formed by P-doping enhances the utilization of visible light, and the high electron density of P sites is conducive to the trapping of holes. NCDs also improve light utilization and, more importantly, act as electron acceptors and transporters to promote electron transport. The built-in electric field formed by the synergy of P-doping and NCDs-loading greatly promotes the separation of charges. The PCN/NCDs showed a significantly improved hydrogen evolution activity of 3731 μmol h^(-1)g^(-1), which was 6.7 times that of pure carbon nitride(560 μmol h^(-1)g^(-1)). This strategy may be generalized to the design of g-C_(3)N_(4)-based photocatalysts, facilitating the separation of charges for enhanced catalytic activity.

High power and stable P-doped yolk-shell structured Si@C anode simultaneously enhancing conductivity and Li^(+)diffusion kinetics

Silicon is a low price and high capacity ancxje material for lithium-ion batteries.The yolk-shell structure can effectively accommodate Si expansion to improve stability.However,the limited rate performance of Si anodes can't meet people's growing demand for high power density.Herein,the phosphorus-doped yolk-shell Si@C materials(P-doped Si@C)were prepared through carbon coating on P-doped Si/SiO_(x)matrix to obtain high power and stable devices.Therefore,the as-prepared P-doped Si@C electrodes delivered a rapid increase in Coulombic efficiency from 74.4%to 99.6%after only 6 cycles,high capacity retention of-95%over 800 cycles at 4 A·g^(-1),and great rate capability(510 mAh·g^(-1)at 35 A·g^(-1)).As a result,P-doped Si@C anodes paired with commercial activated carbon and LiFePO_(4)cathode to assemble lithium-ion capacitor(high power density of〜61,080 W·kg^(-1)at 20 A·g^(-1))and lithium-ion full cell(good rate performance with 68.3 mAh·g^(-1)at 5 C),respectively.This work can provide an effective way tofurther improve power density and stability for energy storage devices.

Tunable ultrathin dual-phase P-doped Bi_(2)MoO_(6) nanosheets for advanced lithium and sodium storage

The construction of electrode materials for lithium-ion batteries(LIBs)and sodium-ion batteries(SIBs)has gradually been an appealing and attractive technology in energy storage research field.In the present work,a facile strategy of synthesizing ultrathin amorphous/nanocrystal dual-phase P-doped Bi_(2)MoO_(6)(denoted as P-BiMO)nanosheets via a one-step wet-chemical synthesis approach is explored.Quite distinct from conventional two-dimensional(2D)nanosheets,our newly developed ultrathin P-BiMO nanosheets exhibit a unique tunable amorphous/nanocrystalline dual-phase structure with several compelling advantages including fast ion exchange ability and superb volume change buffer capability.The experimental results reveal that our prepared P-BiMO-6 electrode delivers an excellent reversible capacity of 509.6 mA·g^(−1) after continuous 1,500 cycles at the current densities of 1,500 mA·g^(−1) and improved rate performance for LIBs.In the meanwhile,the P-BiMO-6 electrode also shows a reversible capacity of 300.6 mA·g^(−1) after 100 cycles at 50 mA·g^(−1) when being used as the SIBs electrodes.This present work uncovers an effective dual-phase nanosheet structure to improve the performance of batteries,providing an attractive paradigm to develop superior electrode materials.

Heterostructure design of hydrangea-like Co_(2)P/Ni_(2)P@C multilayered hollow microspheres for high-efficiency microwave absorption

Structural design and elemental doping are research hotspots for the preparation of lightweight absorbers with high absorption performance and low filling ratio.Herein,a P-doped hydrangea-like layered compos-ite(Co_(2)P/Ni_(2)P@C)encapsulated with Ni-LDH was successfully synthesized by solvothermal method fol-lowed by phosphorization.The defects generated by P doping and the generation of multilayered nonuni-form interfaces enhance the dielectric loss induced by polarization.Simultaneously,the magnetic phos-phides induce magnetic loss and modulate the dielectric properties of the carbon matrix to enhance the conductive loss.The multilayered hollow structure of this composite promotes the scattering and reflec-tion of electromagnetic waves and optimizes the impedance characteristics.As a result,the multilayered hollow Co_(2)P/Ni_(2)P@C composite exhibits an optimum reflection loss value(RL)of–64.6 dB at 15.1 GHz with a thickness of 2 mm and a filler ratio of only 10 wt%.The radar cross-section(RCS)attenuation further demonstrates that the material can dissipate microwave energy in practical applications.Overall,this work provides an effective development strategy for the design of multilayered high-performance electromagnetic wave(EMW)absorbers doped with strongly polarized elements.

Boosting the activity of Fe–N_x moieties in Fe–N–C electrocatalysts via phosphorus doping for oxygen reduction reaction

The Fe–N–C material is a promising non-noblemetal electrocatalyst for oxygen reduction reaction(ORR).Further improvement on the ORR activity is highly desired in order to replace Pt/C in acidic media.Herein,we developed a new-type of single-atom Fe–N–C electrocatalyst,in which Fe–Nxactive sites were modified by P atoms.The half-wave potential of the optimized material reached 0.858 V,which is 23 mV higher than that of the pristine one in a 0.1 mol L-1 HClO4 solution.Density functional theory(DFT)calculations revealed that P-doping can reduce the thermodynamic overpotential of the rate determining step and consequently improve the ORR activity.