Reaction Of Na Research Articles

Preliminary Study Of Nitrate Production By Plasma Discharge As Potential Fertilizer Material

Nitrogen-based fertilizer production mainly involves the Haber-Bosch process, which synthesizes Ammonia via a chemical reaction of N2 from the air and H2 under high temperature and pressure conditions in the presence of a catalyst. However, the environmental concern for greenhouse gas emissions and high energy consumption triggers other Nitrogen fixation method development. The non-thermal plasma oxidation of N2 into Nitrate is a promising method since it has lower energy consumption and a more suitable process condition with a better environmental profile. This study tested the designed plasma discharge reactor tube to produce nitrate from air N2 with varying voltage, time, and airflow rate operating conditions. Nitrate concentration was analyzed using a UV-Vis spectrophotometer. The results show that nitrate concentration changes linearly with the applied voltage in a constant airflow rate and length of treatment time. The highest performance of the plasma discharge reactor was achieved on a 6 kV applied voltage with a flow rate of 0.2 L/min and a treatment time of 40 minutes where the obtained nitrate concentration was 7.7 ppm, which indicated the potential plasma discharged nitrate production for green fertilizer application. Further study shall be carried out to enhance the performance.

In situ single crystal growth of tris(trimethylsilyl)phosphate, (Me3SiO)3PO

Abstract(Me3SiO)3PO has been prepared by the reaction of Na[H2PO4] and (Me3Si)Cl. Crystallization of the liquid was successful using an Optical Heating and Crystallization Device (OHCD) and allow the determination of the crystal structure of the compound (monoclinic, P21, Z=4), a=1016.67(6) pm, b=1053.70(6) pm, c=1759.2(1) pm, β=91.916(2)°, wR2=0.0979). The molecular structure shows the phosphorous atom tetrahedrally coordinated by three (Me3SiO) groups and one oxygen atom. The compound can be seen as a missing link between the related cation and anion [(Me3SiO)4P]+ and [(Me3SiO)2PO2]−, respectively.

Experimental and numerical study on the kinetics of CO2–N2 clathrate hydrates formation in silica gel column with dodecyltrimethylammonium chloride for effective carbon capture

The kinetics of carbon dioxide (CO2) and nitrogen (N2) gas mixtures hydrates formation in silica gel (SG) columns of varied pore sizes are studied both experimentally and numerically. Dodecyltrimethylammonium chloride (DTAC) solution with concentrations of 0–0.6 wt% was used to speed up the hydrate formation and improve the CO2 separation performance. A comprehensive shrinking-core model was established to reveal the roles of CO2 and N2 molecules diffusion and reaction in hydrate formation, and to investigate the effects of DTAC on kinetics. The experimental results show that the induction time is much shorter in larger pores of SGs, and is reduced remarkably with the addition of DTAC. The CO2 gas uptakes increase remarkably in the initial 200–270 min but change little later. The final CO2 concentration in gas phase decreased from 70 mol% to 32.6 mol% in the presence of DTAC, showing the CO2 separation factor raised by 36.6%–77.5%. However, N2 is also involved in the hydrate phase. The simulation results show that the combined reaction rate constants of both CO2 and N2 increase with the addition of DTAC. The lower combined rate constant in smaller pores indicates that the diffusion rate constant changes with pore size more strongly than the “reaction” rate constant. The dramatic decreasing trend of the effective diffusion coefficient reflects the higher porosity of the hydrate shell with more DTAC added.

A missing link in the nitrogen-rich organic chain on Titan

Context.The chemical building blocks of life contain a large proportion of nitrogen, an essential element. Titan, the largest moon of Saturn, with its dense atmosphere of molecular nitrogen and methane, offers an exceptional opportunity to explore how this element is incorporated into carbon chains through atmospheric chemistry in our Solar System. A brownish dense haze is consistently produced in the atmosphere and accumulates on the surface on the moon. This solid material is nitrogen-rich and may contain prebiotic molecules carrying nitrogen.Aims.To date, our knowledge of the processes leading to the incorporation of nitrogen into organic chains has been rather limited. In the present work, we investigate the formation of nitrogen-bearing ions in an experiment simulating Titan’s upper atmosphere, with strong implications for the incorporation of nitrogen into organic matter on Titan.Methods.By combining experiments and theoretical calculations, we show that the abundant N2+ion, produced at high altitude by extreme-ultraviolet solar radiation, is able to form nitrogen-rich organic species.Results.An unexpected and important formation of CH3N2+and CH2N2+diazo-ions is experimentally observed when exposing a gas mixture composed of molecular nitrogen and methane to extreme-ultraviolet radiation. Our theoretical calculations show that these diazo-ions are mainly produced by the reaction of N2+with CH3radicals. These small nitrogen-rich diazo-ions, with a N/C ratio of two, appear to be a missing link that could explain the high nitrogen content in Titan’s organic matter. More generally, this work highlights the importance of reactions between ions and radicals, which have rarely been studied thus far, opening up new perspectives in astrochemistry.

Comparative Spectroscopic Study of Aluminum Nitride Grown by MOCVD in H2 and N2 Reaction Environment

We report a comparative spectroscopic study on the thin films of epitaxial aluminum nitride (AlN) on basal plane sapphire (Al2O3) substrates grown in hydrogen (H2) and nitrogen (N2) gas reaction environments. AlN films of similar thicknesses (~3.0 µm) were grown by metal-organic chemical vapor deposition (MOCVD) for comparison. The impact of the gas environment on the AlN epilayers was characterized using high-resolution X-ray diffraction (HR-XRD), X-ray photoelectron spectroscopy (XPS), Raman scattering (RS), secondary ion mass spectroscopy (SIMS), cathodoluminescence (CL), atomic force microscopy (AFM), and scanning electron microscopy (SEM). The study showed that AlN layers grown in a N2 environment have 50% less stress (~0.5 GPa) and similar total dislocation densities (~109/cm2) as compared to the films grown in a H2 environment. On the other hand, AlN films grown in a H2 gas environment have about 33% lesser carbon and 41% lesser oxygen impurities than films grown in a N2 growth environment. The possible mechanisms that influenced the structural quality and impurity incorporation for two different gas environments to grow AlN epilayers in the MOCVD system on sapphire substrates were discussed.

Comparison of Nitrogen Activation on Trinuclear Niobium and Tungsten Sulfide Clusters Nb3 Sn and W3 Sn (n=0-3): A DFT Study.

The reaction of N2 with trinuclear niobium and tungsten sulfide clusters Nb3 Sn and W3 Sn (n=0-3) was systematically studied by density functional theory calculations with TPSS functional and Def2-TZVP basis sets. Dissociations of N-N bonds on these clusters are all thermodynamically allowed but with different reactivity in kinetics. The reactivity of Nb3 Sn is generally higher than that of W3 Sn . In the favorite reaction pathways, the adsorbed N2 changes the adsorption sites from one metal atom to the bridge site of two metal atoms, then on the hollow site of three metal atoms, and at that place, the N-N bond dissociates. As the number of ligand S atoms increases, the reactivity of Nb3 Sn decreases because of the hindering effect of S atoms, while W3 S and W3 S2 have the highest reactivity among four W3 Sn clusters. The Mayer bond order, bond length, vibrational frequency, and electronic charges of the adsorbed N2 are analyzed along the reaction pathways to show the activation process of the N-N bond in reactions. The charge transfer from the clusters to the N2 antibonding orbitals plays an essential role in N-N bond activation, which is more significant in Nb3 Sn than in W3 Sn , leading to the higher reactivity of Nb3 Sn . The reaction mechanisms found in this work may provide important theoretical guidance for the further rational design of related catalytic systems for nitrogen reduction reactions (NRR).

Recent Progress in Dinitrogen Activation by Gas-Phase Metal Species.

Understanding the mechanisms to activate and functionalize dinitrogen (N2) is of great importance for the rational design of nitrogen-fixation catalysts. Reactions of gas-phase species with N2 are being actively studied to understand the bond activation and formation processes at a strictly molecular level. This Perspective provides an overview of the recent progress in combined experimental and theoretical studies on the activation and functionalization of N2 by gas-phase metal species. New mechanistic insights into N2 molecular adsorption, N≡N cleavage, and N-X (X = C, B, and H) formation have been introduced, in which the new reaction channels of ejecting neutral metal fragments and the coupling reactions of N2 with other molecules are highlighted. Finally, the current challenges and outlooks of N2 activation in the gas phase are discussed as well.

Plasma-Assisted Dinitrogen Activation via Dual Platinum Cluster Catalysis: A Strategy for Ammonia Synthesis under Mild Conditions

Plasma-Assisted Dinitrogen Activation via Dual Platinum Cluster Catalysis: A Strategy for Ammonia Synthesis under Mild Conditions

Dinitrogen Cleavage and Functionalization with Carbon Dioxide in a Dititanium Dihydride Framework.

The activation and functionalization of dinitrogen (N2) with carbon dioxide (CO2) are of great interest and importance but highly challenging. We report here for the first time the reaction of N2 with CO2 in a dititanium dihydride framework, which leads to N-C bond formation and N-N and C-O bond cleavage. Exposure of a dinitrogen dititanium hydride complex {[(acriPNP)Ti]2(μ2-η1:η2-N2)(μ2-H)2} (1) (acriPNP = 4,5-bis(diisopropylphosphino)-2,7,9,9-tetramethyl-9H-acridin-10-ide) to a CO2 atmosphere at room temperature rapidly yielded a nitrido/N,N-dicarboxylamido complex {[(acriPNP)Ti]2(μ2-N)[μ2-N(CO2)2]} (2, 28%) and a diisocyanato/dioxo complex {[(acriPNP)Ti]2(NCO)2(μ2-O)2} (3, 52%) with release of H2. When the reaction of 1 with CO2 (1 atm) was carried out at -50 °C, complex 2 was selectively formed in 82% yield within 5 min. Heating 2 at 80 °C under 1 atm CO2 for 30 min afforded 3 in 67% yield. When 1 was allowed to react with 1.5 equiv of CO2 at room temperature, an isocyanato/nitrido/oxo complex {[(acriPNP)Ti]2(NCO)(μ2-N)(μ2-O)} (4) was exclusively formed in 89% yield within 5 min. The reaction of 4 with CO2 at room temperature almost quantitatively yielded the dioxo/diisocyanato complex 3 within 5 min. The mechanistic details were clarified by the 15N- and 13C-labeled experiments and density functional theory (DFT) calculations, providing unprecedented insights into the reaction of N2 with CO2. A titanium-mediated cycle for the synthesis of trimethylsilyl isocyanate Me3SiNCO from N2, CO2, and Me3SiCl using H2 as a reducing agent was also established.

NO mechanisms of syngas MILD combustion diluted with N2, CO2, and H2O

The NO mechanism under the moderate or intense low-oxygen dilution (MILD) combustion of syngas has not been systematically examined. This paper investigates the NO mechanism in the syngas MILD regime under the dilution of N2, CO2, and H2O through counterflow combustion simulation. The syngas reaction mechanism and the counterflow combustion simulation are comprehensively validated under different CO/H2 ratios and strain rates. The effects of oxygen volume fraction, CO/H2 ratio, pressure, strain rate, and dilution atmosphere are systematically investigated. For all the MILD cases, the contribution of the prompt and NO-reburning routes to the overall NO emission is less than 0.1% due to the lack of CH4 in fuel. At atmospheric pressure, the thermal route only accounts for less than 20% of the total NO emission because of the low reaction temperature. Moreover, at atmospheric pressure, the contribution of the NNH route to NO emission is always larger than 55% in the N2 atmosphere. The N2O-intermediate route is enhanced in CO2 and H2O atmospheres due to the increased third-body effects of CO2 and H2O through the reaction N2 + O (+M) ↔ N2O (+M). Especially in the H2O atmosphere, the N2O-intermediate route contributes to 60% NO at most. NO production is reduced with increasing CO/H2 ratio or pressure, mainly due to decreased NO formation from the NNH route. Importantly, a high reaction temperature and low NO emission are simultaneously achieved at high pressure. To minimize NO emission, the reactions should be operated at high values of CO/H2 ratios (i.e., >4) and pressures (e.g., P > 10 atm), low oxygen volume fractions (e.g., XO2 < 15%), and using H2O as a diluent. This study provides a new fundamental understanding of the NO mechanism of syngas MILD combustion in N2, CO2, and H2O atmospheres.

Self-Induced Oxygen Vacancies on Carboxyl-Rich MIL-121 Enable Efficient Activation and Oxidation of Benzyl Alcohol under Visible Light.

The oxygen vacancies could efficiently drive the photocatalytic oxidation of aromatic alcohol through the activation of reactants. However, the activation between aromatic alcohol and O2 (oxidant) over oxygen vacancies is rarely studied. Herein, the ZnIn2S4/MIL-121 heterostructure with abundant surface uncoordinated carboxyl was rationally designed for benzyl alcohol (BA) oxidation under visible light. Oxygen vacancies on catalysts were self-induced after the surface complexation between the uncoordinated carboxyl and BA molecules. Based on the reaction results, it is concluded that the oxygen vacancy activation to BA is more effective than that to O2 for BA oxidation over ZnIn2S4/MIL-121 hybrids. Specifically, when the activation fully occurs on BA (reaction in N2), an admirable conversion of 93.9% (corresponding production rate of benzaldehyde: 2348 μmol·g-1·h-1) is achieved, which is 3.4 times that of pure ZnIn2S4, whereas an inferior conversion of 45.9% is obtained in O2 due to the competition effect between O2 and BA for oxygen vacancies.

Room-Temperature Dinitrogen and Carbon Dioxide Activation to Form Nitrogen-Carbon Bonds by Quaternary Cluster Anions: Gold-Assisted Enhancement of Reactivity.

Coupling conversion of CO2 and N2 molecules under mild conditions to form useful N-C bond-containing products has attracted significant attention. However, the activation and direct coupling of such very inert molecules are quite challenging. Herein, we determined that this coupling reaction can be realized by AuNbBO- quaternary anions at room temperature. The well-defined AuNbBO- anions can cleave the N≡N bond in N2 and two C═O bonds in CO2 to form a novel product NCNBO-. To the best of our knowledge, the NCNBO- anion has been experimentally synthesized for the first time by coupling N2 and CO2. Comparative studies with Nb2BO-/N2 and NbBO-/N2 systems further indicate that the presence of a Au atom in AuNbBO- is indispensable for this N2 and CO2 coupling reaction, because the Au atom can decrease the active orbital energies of AuNbBO- anions to facilitate the π-back-donating interaction between AuNbBO- and N2.

Multipole-moment effects in ion-molecule reactions at low temperatures: part II - charge-quadrupole-interaction-induced suppression of the He+ + N2 reaction at collision energies below kB·10 K.

We report on an experimental and theoretical investigation of the He+ + N2 reaction at collision energies in the range between 0 and kB·10 K. The reaction is studied within the orbit of a highly excited Rydberg electron after merging a beam of He Rydberg atoms (He(n), n is the principal quantum number), with a supersonic beam of ground-state N2 molecules using a surface-electrode Rydberg–Stark decelerator and deflector. The collision energy Ecoll is varied by changing the velocity of the He(n) atoms for a fixed velocity of the N2 beam and the relative yields of the ionic reaction products N+ and N2+ are monitored in a time-of-flight mass spectrometer. We observe a reduction of the total reaction-product yield of ∼30% as Ecoll is reduced from ≈kB·10 K to zero. An adiabatic capture model is used to calculate the rotational-state-dependent interaction potentials experienced by the N2 molecules in the electric field of the He+ ion and the corresponding collision-energy-dependent capture rate coefficients. The total collision-energy-dependent capture rate coefficient is then determined by summing over the contributions of the N2 rotational states populated at the 7.0 K rotational temperature of the supersonic beam. The measured and calculated rate coefficients are in good agreement, which enables us to attribute the observed reduction of the reaction rate at low collision energies to the negative quadrupole moment, Qzz, of the N2 molecules. The effect of the sign of the quadrupole moment is illustrated by calculations of the rotational-state-dependent capture rate coefficients for ion–molecule reactions involving N2 (negative Qzz value) and H2 (positive Qzz value) for |J, M〉 rotational states with J ≤ 5 (M is the quantum number associated with the projection of the rotational angular momentum vector J⃑ on the collision axis). With decreasing value of |M|, J⃑ gradually aligns perpendicularly to the collision axis, leading to increasingly repulsive (attractive) interaction potentials for diatomic molecules with positive (negative) Qzz values and to reaction rate coefficients that decrease (increase) with decreasing collision energies.

Enhancing electrocatalytic N2 reduction via tailoring the electric double layers

AbstractThe electrocatalytic nitrogen reduction reaction (NRR) for NH3 synthesis is still far from being practical and competitive with the common Haber–Bosch process. The rational design of highly selective NRR electrocatalyst is therefore urgently needed, which requires a deep understanding of both the electrode–electrolyte interface and the mass transport of reactants. Here, we develop a theoretical framework that includes electric double layer (EDL), mass transport, and the NRR kinetics. This allows us to evaluate the roles of near‐electrode environment and N2 diffusion on the NRR selectivity and activity. The EDL, as the immediate reaction environment, remarkably impedes the diffusion of N2 to the cathode surface at high electrode potentials, which explains experimental observations. This article also gives microscopic insights into the interplay between N2 diffusion and reaction activity under the nano‐confinement, providing theoretical guidance for future design of advanced NRR electrocatalytic systems.

Mimicking B and T cell epitopes between Mycobacterium leprae and host as predictive biomarkers in type 1 reaction in leprosy

Several Mycobacterial infections including leprosy and tuberculosis are known to evoke autoimmune responses by modulating homeostatic mechanism of the host. Presence of autoantibodies like, rheumatoid factor, anti-nuclear factor and antibodies to host, collagen, keratin, myelin basic protein (MBP) and myosin, have been earlier reported in leprosy patients. In the present study, we detected the role of mimicking epitopes between Mycobacterium leprae and host components in the induction of autoimmune response in leprosy. Based on our previous findings, we predicted and synthesized a total of 15 mimicking linear B cell epitopes (BCE) and 9 mimicking linear T cell epitopes (TCE) of keratin and MBP. Humoral and cell-mediated immune responses against these epitopes were investigated in Non-reaction (NR), Type 1 reaction (T1R) leprosy patients, and healthy controls. We observed significantly higher levels of antibodies against 8 BCE in T1R in comparison to NR leprosy patients. Further, we also found 5 TCE significantly associated with lymphocyte proliferation in the T1R group. Our results indicated that these epitopes play a key role in the induction of autoimmune response in leprosy and are also strongly associated with the inflammatory episodes of T1R. Conclusively, these molecules may be employed as a biomarker to predict the inflammatory episodes of T1R.

Polystyrene microsphere assisted synthesis of a Co/PEG comodified PbO2 anode and its electrocatalytic oxidation performance

• The Co-PEG-PbO 2 electrode was prepared by PS-assisted electrodeposition. • The electrode possess porous structure and high electrocatalytic performance. • The degradation of p-chlorophenol follows the CE mechanism. Highly performed electrode is one of the key factors affecting the efficiency of oxidation toward organic pollutants. To improve the electrocatalytic performance and stability of PbO 2 electrode, a Co-PEG-PbO 2 electrode modified by Co 2+ ion and polyethylene glycol (PEG 6000) was prepared by polystyrene microspheres assisted electrodeposition combined with surface structure adjustment and active substance doping, and used for the effective degradation of p-chlorophenol in water. The results showed that the Co-PEG-PbO 2 electrode surface was composed of small spherical particles β-PbO 2 , containing a small amount of Co 2 O 3 and PEG, and its grain size (8.985 nm) was the smallest in the same series of electrodes. The electrochemical tests results showed that the oxygen evolution reaction in Na 2 SO 4 solution was a sequential two-step charge transfer process, which was controlled by charge transfer and diffusion. The electrode had smaller oxygen evolution potential (1.40 V), larger exchange current density (j 0 = 1.164 × 10 −4 mA · cm −2 ), smaller charge transfer resistance (0.8778 Ω · cm 2 ) and larger concentration polarization resistance (1.335 Ω · cm 2 ), indicating that the Co-PEG-PbO 2 electrode had better electrocatalytic performance. The degradation of p-chlorophenol was controlled by diffusion and was oxidized by strong oxidizing · OH, which conforms to CE mechanism. Within the same degradation time, the electrode had a higher p-chlorophenol removal efficiency η (97.34%), higher TOC removal efficiency (64.25%), higher mineralization current efficiency (23.45%), and lower cell voltage. The accelerated life test showed that Co-PEG-PbO 2 electrode had the longest service life (280 min), which was 2.8, 1.8 and 2 times of PbO 2 electrode, Co-PbO 2 electrode and PEG-PbO 2 electrode, respectively. The electrocatalytic activity and stability of PbO 2 electrode can be effectively improved by structural adjustment and co-doping with Co 2+ and PEG, which can be used for the effective degradation of p-chlorophenol.

Suppression of combustion mode transitions in a hydrogen-fueled scramjet combustor by a multi-channel gliding arc plasma

A multi-channel gliding arc (MCGA) plasma was utilized to suppress combustion mode transition in a hydrogen-fueled cavity-based scramjet combustor with an inflow speed of Ma2.92. Several optical and electrical techniques, including OH* chemiluminescence, optical emission spectrum, discharge waveform acquisition, and pressure measurements, were employed to show the characteristics of the MCGA discharge and the processes of the combustion mode transitions. When the MCGA is off, the flame frequently oscillates between a cavity shear-layer mode and a cavity-stabilized mode at a low global equivalence ratio, whereas the flame is more likely to be kept in the cavity-stabilized mode when the MCGA is on. The ratio of the cavity-stabilized mode increases from 28.2% to 93% when the plasma is on. The combustion frequently oscillates between a cavity-stabilized mode and a jet-wake stabilized mode at a high global equivalence ratio, but the mode transitions can be suppressed significantly in the presence of the MCGA. The ratio of the jet-wake stabilized increases from 21.9% to 48.8% when the MCGA is on. The Proper Orthogonal Decomposition (POD) method is employed to analyze the oscillation, and it is found that the mean energy content of the large-scale oscillation across the different modes can be significantly suppressed by the MCGA. A plausible explanation can be mainly related to the reactions of N2* species with O generated by the MCGA, which increases the temperature in the vicinity of the plasma. The temperature rises spread to the entire cavity with higher backpressure, and results in better mixing and more intense combustion, leading to the suppression of the combustion mode transitions.

Cation Decorated Ferric Oxide with a Polyhedral‐like Structure for the Electrocatalytic Nitrogen Reduction Reaction

AbstractConsiderable efforts have been devoted to electrocatalytic reaction of N2 to NH3 driven by the broad demand of ammonia and the disadvantages of the Haber‐Bosch process. Unfortunately, the difficult adsorption of nitrogen molecules and the permanent dipole of N≡N vastly inhibit its practical application. Historically, the ferric oxide (Fe2O3) has inferior nitrogen reduction reaction (NRR) activity among transition compounds due to the unfavorable band gap and scarce active center. Considering the fact that the electronic properties and morphology character could be well‐tuned brought by the incorporation of heteroatoms, we report vanadium atom decorated ferric oxide (named as V‐α‐Fe2O3) with a polyhedral‐like structure as an innovative catalyst for fast nitrogen reduction reaction. Benefiting from the incorporation of vanadium atoms, the electronic structure and active center of α‐Fe2O3 were well‐optimized, with enhanced NRR activity being obtained. The as‐synthesized 17 % V‐α‐Fe2O3 exhibits excellent catalytic activity that the Faradaic efficiency is 5.7 % and the NH3 yield is 68.7 μg h−1 mg−1cat. at −0.2 V (vs. RHE) in 0.1 M HCl. This work reported an approach to synthesize the enhanced catalysts even realizing the efficient application of NRR in the near future.

Origin of capacitance decay for a flower-like δ-MnO2 aqueous supercapacitor electrode: The quantitative surface and electrochemical analysis

Herein, we report the electrochemical energy storage performance of δ-MnO2 (K-birnessite MnO2) as supercapacitor electrode material in Na2SO4 aqueous electrolyte. The electrode exhibited considerable electrochemical performances due to the fast intercalation/deintercalation reactions of Na+ on the pseudocapacitive MnO2 surface. However, a long-term cyclic stability test of the electrode at a low specific current (1 A g−1) demonstrated a decline in its initial capacitance value to the tune of ~ 21%. To quantify the above discrepancy, the electrochemical intercalation of Na+ ions on the electrode surface was quantitatively studied employing electrochemical impedance spectroscopy, EDAX analysis and X-ray photoelectron spectroscopy. Further, the surface of the electrode was analyzed by performing complete charge and charge/discharge measurements at a low specific current of 0.1 A g−1. These results disclosed that, besides the surface intercalation/deintercalation reactions, some Na+ ions have permanently substituted into the bulk (layer) of δ-MnO2 by replacing the host K ions from the layered nanostructure. Thus, this finding suggests that Na+ ions replaced in the site of K in δ-MnO2 considerably affect the electrochemical properties of the supercapacitor electrode.

First principle investigation of W/P3C sheet as an efficient single atom electrocatalyst for N2 and NO electrochemical reaction with suppressed hydrogen evolution

Electrocatalytic N2 reduction reaction (eNRR) and NO electroreduction reaction (NOER) are considered as the effective methods to synthesize NH3 under ambient conditions. Based on density functional theory, a series of transition metal atoms supported P3C sheet is systematically investigated to screen out the most promising catalyst for eNRR and NOER. The results indicate that the W/P3C could be an efficient single atom catalyst for eNRR and NOER with the limit potentials of −0.70 and −0.59 V respectively. Remarkably, W/P3C is more conducive to eNRR and NOER than hydrogen evolution reaction. It can be concluded that the local geometric and electronic structure are altered due to the interaction between metal and support, which could promote eNRR and NOER. We hope this work could provide promising method to design the effective electrocatalyst.