Vanadium Atoms Research Articles

3D Tunnel Copper Tetrathiovanadate Nanocube Cathode Achieving Ultrafast Magnesium Storage Reactions through a Charge Delocalization and Displacement Mechanism.

Rechargeable magnesium batteries are attractive candidates for large-scale energy storage applications because of the low cost and high safety, but the scarcity and inferior performance of the cathode materials are hindering the development. In the present study, a kind of copper tetrathiovanadate (Cu3VS4) cathode is designed and developed with a comprehensive consideration of the chemical and electronic structures. The vanadium and sulfur atoms form chemical bonds with high covalent proportion, facilitating electron delocalization via the vanadium-sulfur bonds. This reduces the interaction with the bivalent magnesium cation and induces the coredox of vanadium and sulfur. The crystal structure of Cu3VS4 has interlaced 3D tunnels for solid-state magnesium cation transport. The Cu3VS4 cathode shows a high capacity of 350 mA h g-1 at 100 mA g-1, an outstanding rate performance of 67 mA h g-1 at 10 A g-1, and stable cycling for 1000 cycles at 5 A g-1 without obvious capacity fading. Prominently, a high areal mass load of 3.5 mg cm-2 could be achieved without obvious rate capability decay, which is quite favorable to pair with the high-capacity magnesium metal anode in practical application. The mechanism investigation and theoretical computation demonstrate that Cu3VS4 undergoes first a magnesium intercalation and then a displacement reaction, during which the crystal structure is maintained, assisting the reaction reversibility and cycling stability. All the copper, vanadium, and sulfur elements experience redox and contribute to the high capacity. Moreover, the weakened interaction with magnesium cations, well-kept 3D cation transport tunnels, and high electronic conductivity result in the superior rate performance and high areal active material loading. The present study develops a high-performance cathode for rechargeable magnesium batteries and reveal the design principle based on both of chemical and electronic structures.

Principle of vanadium doping-induced MoS2 homojunction effect and mechanism analysis of antibacterial process under near-infrared light

MoS2 exhibits unique physical and chemical properties in its 1 T and 2H phases. Each phase has its inherent advantages and limitations. Although several biochemical properties of MoS2 have been extensively reported, the specific impacts of these phases on photothermal and antibacterial performance, the feasibility of integrating the unique advantages of both phases and the underlying dominant bactericidal mechanisms are still largely unexplored. In this work, the electronic-structural relationships of 1 T- and 2H-MoS2 were first simulated using density functional theory (DFT), which provided unique insights into how these phases affect performance. Based on these insights, a solid-state coupling interface and built-in electric field were designed between the two phases, and a 1 T/2H MoS2 homojunction was synthesized using the hydrothermal method, achieving a higher carrier separation efficiency and exhibiting excellent photothermal and antibacterial properties. Subsequently, further attempts were made to adjust the electronic structure by doping vanadium atoms. This doping not only introduces additional electrons to facilitate electron transfer but also further enhances the antibacterial capability by creating surface defects that increase the number of active sites. Finally, the synergistic antibacterial mechanism of this system was thoroughly investigated through detailed experiments and DFT theoretical analysis. The design of the homojunction, the introduction of defects, and the incorporation of heteroatoms were discussed in this paper, which pave the way for the rational design strategy of advanced two-dimensional materials and can be extended to other polycrystalline materials.

Electrochemical synthesis of vanadium boride powders from their oxide salts

A novel environmentally friendly electrochemical method for synthesizing vanadium boride powders from oxide-based electrolytes was introduced. During this process, co-depositions of vanadium and boron atoms took place on the surface of the low alloyed steel substrates at various stoichiometries, VxBy (x≥1; y≥1). The effects of critical electrolysis parameters namely current density (70, 100, 200, 500 mA/cm2), and temperature (900, 950, 1000 °C) were investigated systematically. The X-ray diffraction (XRD) analyses revealed that at low current density (70 mA/cm2) VB is the main phase; whereas, VB2 became a dominant structure at 100 and 200 mA/cm2. However, at high current densities like 500 mA/cm2 mixed borides containing VB- V3B4- V2B3 -VB2 were detected. The electrolysis temperatures did not cause major variations in the composition of synthesized borides. Scanning electron microscopy (SEM) and transmission electron microscopy (TEM) as well as grain size investigations indicated that there is no significant influence of electrolysis conditions on the particle size and it is possible to manufacture high-quality, stoichiometric VB, and VB2 powders with ≈ 4 µm particle size. The best parameters for producing powders containing primarily VB and VB2 powders were determined as 1000 °C, 70 mA/cm2, and 900 °C, 200 mA/cm2, respectively.

Main-Group Elements Enhance Electrochemical Nitrogen Reduction Reaction of Vanadium-Based Single Atom Catalysts Through d-p Orbital Hybridization.

Developing active sites with flexibility and diversity is crucial for single atom catalysts (SACs) towards sustainable nitrogen fixation at ambient conditions. Herein, the effects of doping main group metal elements (MGM) on the stability, catalytic activity, and selectivity of vanadium-based SACs is systematically investigated based on density functional theory calculations. It is found that the catalytic activity of V site can be significantly enhanced by the synergistic effect between MGM and vanadium atoms. More importantly, a volcano curve between the catalytic activity and the adsorption free energy of NNH* can be established, in which V-Pb dimer embedded on N-coordinated graphene (VPb-NG) exhibits optimal NRR activity due to its location at the top of volcano. Further analysis of electronic structures reveals that the unoccupancy ratio (eg/t2g) of V site is dramatically increased by the strong d-p orbital hybridization between V and Pb atoms, subsequently, N2 is activated to a larger extent. These interesting findings may provide a new path for designing active sites in SACs with excellent performance.

Vanadium embedded in monolayer silicene: Energetics and proximity-induced magnetism

Using the density-functional theory approach, including Hubbard U correction, we investigate the defect structures consisting of vanadium (V) atoms embedded in a monolayer silicene. Specifically, we consider V–V atom pairs in antiferromagnetic (AFM), ferromagnetic (FM), and non-magnetic states, which are embedded in substitutional and interstitial sites. We determine the ground-state structures, formation and binding energies, electronic structures, induced magnetization, as well as the spin-exchange coupling between the V–V pair. For the substitutional vanadium atom pair, the stability of the AFM and FM spin configurations depends on the sublattice sites in which the V atoms are sited. When the V pair is located on a similar sublattice site type, the AFM spin alignment is more energetically favored, whereas when the pair is located in a different sublattice site, the FM interactions are more stable. However, the relative stability of the AFM or FM configurations changes rapidly as the separation between the V pair increases. Regarding the interstitial-hole V–V pair configurations, the most stable structure is when the pair is at the nearest-neighbor hole sites and is in an FM alignment. Also, at larger separations, the AFM or FM hole configurations are approximately degenerate in energy. Furthermore, we elucidate on the Ruderman–Kittel–Kasuya–Yosida, direct-exchange, and the superexchange interaction mechanisms in the vanadium-embedded silicene. In addition, we estimate a Curie temperature (Tc) of up to ∼500 K for a silicene structure containing a V pair in the FM spin alignment. Such a high Tc, in addition to the stability of the material, suggests that vanadium-embedded silicene is a potential candidate material for spintronic device applications.

Electrode kinetics for the reduction of central hetero VinV and framework addenda VoutV and WVI atoms in the [VinVoutW11O40]4− polyoxometalate: Comparisons with [SVoutW11O40]3− and [VinW12O40]3−

The electrode kinetics associated with the polyoxometalate (POM) [VinVoutW11O40]4-/5-/6−, [VinW12O40]3-/4-/5− and [SVoutW11O40]3-/4-/5− (Vin – central hetero vanadium atom, Vout – framework addenda vanadium atom) reduction processes in CH3CN (0.10 M [Bu4N][PF6]) have been determined by Fourier Transformed large amplitude alternating current voltammetry at a glassy carbon electrode. [VinVoutW11O40]4− provides an interesting situation where both the VinV and VoutV vanadium atoms can be reduced to the VIV state. The heterogeneous charge transfer rate constant kVout0′ value for the framework [VinVVoutVW11O40]4−/[VinVVoutIVW11O40]5− process of 0.15 cm s−1 (reversible formal potential E0ʹ = −223 mV vs Fc0/+) is almost ten times that of 0.020 for the kVin0′ (E0ʹ = −1027 mV vs Fc0/+) one associated with the central [VinVVoutIVW11O40]5−/[VinIVVoutIVW11O40]6− reaction. The significant decrease in the electrode kinetics for the process involving reduction of the central vanadium could in principle be attributed to differences in the Vin and Vout coordination geometry or a longer distance required for electron transfer between the electrode surface and Vout. However, neither of these factors is considered to be dominant as kVin0′ associated with the [VinVW12O40]3−/[VinIVW11O40]4- reaction is 0.19 cm s−1 (E0ʹ is −114 mV vs Fc0/+). With this POM, the more negative second process (E0ʹ = −918 mV vs Fc0/+) is associated with a WVI/WV framework reduction with a k0ʹ value of 0.080 cm s−1. With the second control POM, [SVoutW11O40]3−, the initial very fast framework VoutV/VoutIV reduction step (E0ʹ = 145 mV vs Fc0/+) has a k0ʹ value of 0.19 cm s−1 and is followed at considerably more negative potentials (E0ʹ = −1343 mV vs Fc0/+) by the slightly slower framework WVI/WV process with k0ʹ = 0.13 cm s−1. Thus, the k0ʹ values are most strongly influenced by the negative charge (n value) associated with the POMn-(/n+1)- reaction, being close to reversible when n = 3 as in the [VinW12O40]3−4− and [SVoutW12O40]3−/4− reactions, but much slower when n = 5 as in the case of the [VinVoutW11O40]5-/6- reaction. Accordingly, the initial reduction step is always faster than the second one that occurs at more negative potentials, irrespective of whether Vin, Vout or W are reduced. In the case of thermodynamically relevant E0ʹ values, it has been established that a strong correlation exists with the n value in POMn-/(n+1)− process. It is now shown that a similar correlation of k0ʹ with n applies.

Study the structure, stability and CO2 adsorption of the ScVB5 cluster

A combination of genetic algorithm and density functional theory (GA-DFT) was used to calculate the minimum structures of ScVB5 clusters. The thirteen isomers of ScVB5 cluster were investigated at the level of PBE/def2-TZVPP, TPSSh/def2-TZVPP, and TPSSh/def2-QZVP levels. The relative energies, the structural geometry, ionization energy, affinity energy of neutral isomers were reported. The ScVB5 cluster can be formed by adding atom into smaller clusters. The proposed structure of ScVB5 cluster for CO2 treatment is a pentagonal bipyramid in the Cs symmetry with vanadium atom at one of the vertices and scandium atom in the base of bipyramid. The favor position for adsorp CO2 by the ScVB5 cluster were at around of Sc and V atoms. The dual transition metal-doped boron clusters can interact with CO2 molecules stronger than pure boron clusters.

Electrical Polarity Modulation in V-Doped Monolayer WS2 for Homogeneous CMOS Inverters.

As demand for higher integration density and smaller devices grows, silicon-based complementary metal-oxide-semiconductor (CMOS) devices will soon reach their ultimate limits. 2D transition metal dichalcogenides (TMDs) semiconductors, known for excellent electrical performance and stable atomic structure, are seen as promising materials for future integrated circuits. However, controlled and reliable doping of 2D TMDs, a key step for creating homogeneous CMOS logic components, remains a challenge. In this study, a continuous electrical polarity modulation of monolayer WS2 from intrinsic n-type to ambipolar, then to p-type, and ultimately to a quasi-metallic state is achieved simply by introducing controllable amounts of vanadium (V) atoms into the WS2 lattice as p-type dopants during chemical vapor deposition (CVD). The achievement of purely p-type field-effect transistors (FETs) is particularly noteworthy based on the 4.7 at% V-doped monolayer WS2, demonstrating a remarkable on/off current ratio of 105. Expanding on this triumph, the first initial prototype of ultrathin homogeneous CMOS inverters based on monolayer WS2 is being constructed. These outcomes validate the feasibility of constructing homogeneous CMOS devices through the atomic doping process of 2D materials, marking a significant milestone for the future development of integrated circuits.

Enhancement of alkaline water-oxidation activity for amorphous CoOx by the underlying remote-region atom seeding

Scaling up hydrogen production via large-current-density water electrolysis requires durable electrocatalysts of oxygen evolution reaction (OER) to reduce energy consumption. While amorphous metal oxides are promising OER catalysts, the surface-sites-electronic-orbital chance from the underlying remote-region atom seeding remains elusive. Herein, vanadium atom was controllable seated in the underlying remote region of the bulk materials as a typical coupling mode of amorphous-CoVOx-supported amorphous CoOx (CoVOx@CoOx), to study long-distance atoms correlation. XPS characterization for CoVOx@CoOx can't reveal the V signal due to the limited test depth of 5 nm, suggesting that V is existent in the internal region where it can be detected by EDS with 1 μm test depth. For surface-etched CoVOx@CoOx, V XPS signal appeared due to the exposure of CoVOx counterpart. The bionic flower structured, amorphous CoVOx@CoOx presents low overpotential of 338.5 mV at an extremely high current density of 1000 mA cm−2 in 1 M KOH and reserves 90.4% of the initial catalytical current after 24 h operation, significantly outperforming single amorphous CoOx. Density functional theory calculations evidence that the charge transfer from V atoms of CoVOx to surface active Co sites of CoOx part leads to the d-band center of Co-3d orbital shifted towards the Fermi level, which enhanced O adsorption effect thus promoting the OER activity. This research not only provides an ultrahigh-current-tolerance OER catalyst but also throws in-depth insight into the long-distance atoms charge interaction towards knowledge-guide catalyst construction for practical utilization.

Regulation of electrons between Ru and VN for high performance HER of low-level Ru doping in vanadium-nitrogen doped carbon catalysts

Transition metal nitrides (TMNs) have garnered significant attention for their catalytic activity similar to noble metals, attributed to their distinctive electronic structures. However, the sluggish reaction kinetics have hindered the progress in TMN development. In this study, an alloying approach was employed to create Ru@VN/C catalysts by uniformly dispersing low levels of ruthenium (Ru) in vanadium-nitrogen doped carbon (VN/C) on carbon spheres. Through alloying, the electronic structures of ruthenium and vanadium atoms were further adjusted, leading to exceptional catalytic activity resulting from unique electron transfer between the atoms. The Ru@VN/C catalyst demonstrated a low overpotential of 5 mV and a Tafel slope of 27 mV·dec−1 at 10 mA·cm−2 in alkaline seawater solution, as well as superior performance in alkaline and simulated seawater solutions. The interatomic synergistic interactions, driven by charge redistribution as confirmed by density functional theory calculations and experimental data, play a crucial role in expanding the applications of TMNs in green hydrogen production.

Investigating the Structural, Electronic and Magnetic Properties of Single Vanadium Atom Doped Germanene Monolayer using Density Functional Theory (DFT)

In this study, density functional theory (DFT) within generalized gradient approximation (GGA) as implemented in Quantum ESPRESSO package has been employed. The structural, electronic, and magnetic properties of single Vanadium atom (V)-doped germanene monolayer have been investigated. The doping is carried out in 2x2x1 supercell with 32 atoms which gives around 3.12% doping concentration. The results revealed that single V atom doped Germanene monolayer induced both ferromagnetic and antiferromagnetic behavior with total magnetic moment of about 0.77 μB and 1.95 μB respectively. Also the behavior of the pristine germanene remains unaffected by the single V doping. The stability of the doped system are investigated by calculating cohesive and binding energies. These results are in good agreement with many reported results in case of both graphene and silicene. It’s also suggested that, the single V-doped germanene monolayer can support the quantum anomalous Hall effect, which has significant potential for spintronic applications.Keyword: Density Functional Theory (DFT), Generalized Gradient Approximation (GGA), Structural, Electronic and Magnetic Properties, Doping, Germanene Monolayer

Bioactivity, crystal and molecular structure of vanadyl(III) complex with N-salicyloyl − N’(3,5-ditertbutyl-2-hydroxy)benzylidene hydrazine

N-salicyloyl-N’-(3,5-ditertbutyl-2-hydroxy)benzylidene hydrazine (H3sahz) and its complex with VO(III) have been synthesized. The molecular and crystal structure of the [(VO)2(sahz)2(C2H5O)2(C2H5OH)] complex by X-ray diffraction, as well as IR and electronic spectra, EPR spectrum etc., have been studied. The structure of the investigated VO(III) complex consists of binuclear units in which the monomeric complex molecules are linked to each other through vanadyl oxygen atom. Monomeric complexes differ between themselves in the character of coordination. Both vanadium atoms have a distorted octahedral environment. The biological activity of this compound has been studied. Lastly, the activities of the studied ligand against various enzyme proteins including acetylcholinesterase (AChE), butrylcholinesterase (BChE) and α-glycosidase (α-Gly) enzyme were compared. ChE inhibitory activities of the new complex against α-Gly, AChE and BChE were determined by Tao and Ellman’s methods. The new complex was shown to have IC50 values of 42.60 µM for BChE, 91.43 µM for AChE, and 196.49 µM for α-glycosidase.

Violation of emergent rotational symmetry in the hexagonal Kagome superconductor CsV3Sb5

Superconductivity is caused by electron pairs that are canonically isotropic, whereas some exotic superconductors are known to exhibit non-trivial anisotropy stemming from unconventional pairings. However, superconductors with hexagonal symmetry, the highest rotational symmetry allowed in crystals, exceptionally have strong constraint that is called emergent rotational symmetry (ERS): anisotropic properties should be very weak especially near the critical temperature Tc even for unconventional pairings such as d-wave states. Here, we investigate superconducting anisotropy of the recently-found hexagonal Kagome superconductor CsV3Sb5, which is known to exhibit various intriguing phenomena originating from its undistorted Kagome lattice formed by vanadium atoms. Based on calorimetry performed under accurate two-axis field-direction control, we discover a combination of six- and two-fold anisotropies in the in-plane upper critical field. Both anisotropies, robust up to very close to Tc, are beyond predictions of standard theories. We infer that this clear ERS violation with nematicity is best explained by multi-component nematic superconducting order parameter in CsV3Sb5 intertwined with symmetry breakings caused by the underlying charge-density-wave order.

Anisotropic metal–insulator transition in strained VO2(B) single crystal

Mechanical strain can induce noteworthy structural and electronic changes in vanadium dioxide, imparting substantial scientific importance to both the exploration of phase transitions and the development of potential technological applications. Unlike the traditional rutile (R) phase, bronze-phase vanadium dioxide [VO2(B)] exhibits an in-plane anisotropic structure. When subjected to stretching along distinct crystallographic axes, VO2(B) may further manifest the axial dependence in lattice–electron interactions, which is beneficial for gaining insights into the anisotropy of electronic transport. Here, we report an anisotropic room-temperature metal–insulator transition in single-crystal VO2(B) by applying in-situ uniaxial tensile strain. This material exhibits significantly different electromechanical responses along two anisotropic axes. We reveal that such an anisotropic electromechanical response mainly arises from the preferential arrangement of a strain-induced unidirectional stripe state in the conductive channel. This insulating stripe state could be attributed to the in-plane dimerization within the distorted zigzag chains of vanadium atoms, evidenced by strain-modulated Raman spectra. Our work may open up a promising avenue for exploiting the anisotropy of metal–insulator transition in vanadium dioxide for potential technological applications.

Phase evolution mechanism exploration of vanadium slag during magnesiation roasting by atomic atmosphere method

Magnesiation roasting-acid leaching technique, whose industrial application is hindered by the unknown phase evolution mechanism during magnesiation roasting. Herein, the “atomic atmosphere” method was proposed to explore the phase evolution mechanism at the atomic scale. At the initial roasting stage, FeV2O4 transformed into Fe2O3•V2O3. Then Fe2SiO4 matrix participated in the reaction, resulting in the exposure of V-bearing crystals. The structure of Fe2SiO4 was completely destroyed at 15 min. At 30 min, all V-bearing crystals transformed into vanadate crystals. Then the vanadate crystals continued to grow and the overall vanadium extraction efficiency showed an upward trend. The vanadium atoms changed from the mixture of V4+/V5+ to V5+. At 90 min, V5+, Mg2+, Mn2+, and O2− ions combined to generate Mg2V2O7 and Mn2V2O7. The explored atomic-scale phase evolution mechanism of vanadium slag during magnesiation roasting impels the industrial application of this technique, which can boost green extraction techniques of other resources.

Highly efficient (V2O5)0.91Zn0.09 powdered catalyst for water organic pollutant elimination

(V2O5)1-x Znx powdered samples with different light doping levels (x = 0.03–0.09) were prepared by a solid-state thermal reaction and studied by X-ray diffraction (XRD), field emission scanning electron microscope (FE-SEM), energy dispersive analysis (EDAX), and optical diffuse reflectance spectroscopies. The prepared samples has been revealed that the increments in Zn-doping levels accompanied by vacuum heat treatment lead to the appearance of an additional V12O26 phase beside the pure V2O5 oxide, resulting not only in more donor vanadium atom liberation but also in multi-heterojunction component formation. Besides, Eg values decrease from 2.38 to 2.2 eV as Zn doping increases from x = 0 to x = 0.09. All previous observations improve the process of purifying water from pollutants by increasing the number of free carriers of V2O5 powder by adding Zn atoms and making vacuum heat treatments. The photocatalytic examination has been carried out using constants of 0.5 g and 0.01 g/L (10 ppm) of the catalyst quantity and MB-dye concentration, respectively, under Vis – irradiations. The acidic solution medium with a pH of 2 strongly motivated the degradation activity. The highest catalytic efficiency of 99.78% was attained by the (V2O5)0.91 Zn 0.09 compound within a time of 70 min and continued invariably for 5 hours in the dark. These catalytic results have proved the possibility of their reusability.

Cationic effect in the formation of toxic and antiviral properties of Keggon heteropoly compounds

The Cytotoxicity indices (IC50) of Keggin’s phosphorus-molybdenum heteropoly acids (HPCAs) and their sodium and potassium salts on dog kidney cells (MDSC) were determined. The antiviral activity of these compounds against topical strains of influenza A (H3N2 and H1N1) was revealed. The dependence of the biological properties of polyoxometalates (POMs) on the elemental composition of their molecules has been confirmed. It has been shown that when some of the molybdenum atoms are replaced by vanadium atoms, HPCA and their salts acquire higher cytotoxicities, which increase monotonically as the number of substitutions increases. For the first time, the dependence of the biological activity of HPCA and their salts on the mass of cations has been established and interpreted. In vivo (on white outbred mice) the values of semi-lethal doses (DL50) of these compounds were established. For aqueous solutions of sodium and potassium salts of GPCA in a wide range of concentrations (from 0.05 μM to 15 μM), the values of the toxicity index (It) were determined on the model of motile cells. It has been established that GPCA and their salts are classified as moderately dangerous toxic substances and have selective antiviral activity, which at low concentrations (less than 15 μM) for influenza A strains is manifested mainly by a decrease in hemagglutination activity (HA).

Guanidinium Vanadate [C(NH2)3]3VO4·2H2O Revealing Enhanced Second-Harmonic Generation and Wide Band Gaps.

A new guanidinium-templated vanadate, [C(NH2)3]3VO4·2H2O, has been synthesized in a phase-pure form. It crystallizes in a noncentrosymmetric polar space group, Cc, and the crystal structure is built upon a framework of guanidinium, vanadate tetrahedra, and water molecules linked by hydrogen bonds. Notably, optical measurements reveal that the material exhibits an approximately 9.6-fold enhancement in second-harmonic generation efficiency compared to its phosphate analogue. The enhancement can be attributed to the increased geometrical distortion of the VO4 tetrahedra. Furthermore, we found that the coordination number of the central vanadium atom significantly affects the optical band gaps. Among various coordination numbers, the 4-coordinate VO4 tetrahedra are found to be more favorable for widening the optical band gap of materials compared to the 5- and 6-coordinate vanadium polyhedra, as demonstrated by this work.

Mechanical analysis of the incorporation of vanadium atoms into the TiCN system for the conformation of the TiVCN system

Hard coatings are in constant development and evolution, so the generation of new quaternary systems is of great importance. Thus, this research studies the influence of the incorporation of Vanadium atoms into the FCC structure of TiCN, to conform to a quaternary system (TiVCN), which there is very little information so far. The structural analysis evidenced that this quaternary system maintains the same FCC crystal structure as TiCN, and that this structural configuration is in agreement with the models proposed by Hume-Rothery, in which the Titanium and Vanadium atoms randomly occupy the Wyckoff 4a positions and the Carbon and Nitrogen atoms occupy the Wyckoff 4b position. Since Ti and V atoms have a difference in atomic radius, they cause a distortion of the crystal lattice, which will modify the mechanical properties. Experimental results determined a 60 % decrease in roughness, and a 26 % increase in hardness for the TiVCN system compared to TiCN. Thus, this new quaternary system will be a better option to be implemented as protective coatings compared to conventional systems such as TiCN.

Single Vanadium Atom Achored on Sulfur-Doped Graphene as an Efficient Electrocatalyst toward the Nitrogen Reduction Reaction: A Computational View

Single Vanadium Atom Achored on Sulfur-Doped Graphene as an Efficient Electrocatalyst toward the Nitrogen Reduction Reaction: A Computational View