Ru Atoms Research Articles

Water Oxidation-Induced Surface Reconstruction and Dissolution at the RuO2(110) Surface Revealed by First-Principles Simulation

The lack of atomic-scale understanding of the dissolution of RuO2 electrocatalysts for water splitting has hindered the development of durable RuO2-based electrocatalysts. In this study, using the first-principles electrochemical nudged elastic band method, we have discovered a facile water oxidation-induced Ru reconstruction and dissolution mechanism at the RuO2(110) surface. The potential-dependent activation energies of the dissolution process are well below 1.0 eV at electrode potentials higher than 1.5 V vs SHE. Furthermore, the Ru atoms in the close neighborhood of a Ru vacancy are found to be less prone to dissolution due to their higher oxidation state that could reduce the driving force for water oxidation-induced Ru reconstruction. These findings not only deepen the atomic-scale understandings of the Ru dissolution process but also provide routes for improving the stability of RuO2-based water splitting electrocatalysts.

Spatially Confined PdHx Metallenes by Tensile Strained Atomic Ru Layers for Efficient Hydrogen Evolution.

Hydride metallenes show great potential for hydrogen-related catalytic applications due to favorable electronic structures modulated by interstitial hydrogen atoms and large active surface areas of metallenes. Metallene nanostructures generally have compressive strain relative to bulk, which can affect both the stability and the catalytic behavior of hydride metallenes but in general cannot be controlled. Here, we demonstrate highly stable PdHx metallenes with a tensile strained Ru surface layer and reveal the spatial confinement effect of the Ru skin by multiple spectroscopic characterizations and molecular dynamics simulations. These PdHx@Ru metallenes with a 4.5% expanded Ru outer layer exhibit outstanding alkaline hydrogen evolution reaction activity with a low overpotential of 30 mV at 10 mA cm-2 and robust stability with negligible activity decay after 10,000 cycles, which are superior to commercial Pt/C and most reported Ru-based electrocatalysts. Control experiments and first-principles calculations reveal that the tensile strained Ru outer layer lowers the energy barrier of H2O dissociation and provides a moderate hydrogen adsorption energy.

Single atomic Ru in TiO2 boost efficient electrocatalytic water oxidation to hydrogen peroxide

Electrocatalytic two-electron water oxidation affords a promising approach for distributed production of H2O2 using electricity. However, it suffers from the trade-off between the selectivity and high production rate of H2O2 due to the lack of suitable electrocatalysts. In this study, single atoms of Ru were controllably introduced into titanium dioxide to produce H2O2 through an electrocatalytic two-electron water oxidation reaction. The adsorption energy values of OH intermediates could be tuned by introducing Ru single atoms, offering superior H2O2 production under high current density. Notably, a Faradaic efficiency of 62.8% with an H2O2 production rate of 24.2 μmol min−1 cm−2 (>400 ppm within 10 min) was achieved at a current density of 120 mA cm−2. Consequently, herein, the possibility of high-yield H2O2 production under high current density was demonstrated and the importance of regulating intermediate adsorption during electrocatalysis was evidenced.

Electronic properties and adsorption mechanism of Ru-doped copper clusters towards CH3OH molecule: A DFT investigation

In this study, we have investigated the stability and electronic properties of the CunRu (n = 2–10) nanoclusters and their interaction with the CH3OH molecule without and with the presence of O2 molecule by using DFT calculations with TPSS/SDD/6-311g(d,p) level of theory. Based on the second energy difference (Δ2E), the results reveal that the CunRu (n = 4, 6 and 8) clusters are relatively more stable than their neighboring clusters. The values obtained for the Fukui function (f-) proves that the Ru atom in the CunRu clusters is an excellent adsorption site for the molecules. The interaction of the CunRu clusters with CH3OH molecule exhibits that the Ru atom is the preferred adsorption site for the CH3OH molecule, where the O atom of the CH3OH molecule is strongly chemisorbed onto the Ru site of the clusters, forming a strong bond between the Ru and O atoms. The copper sites of the clusters were found less preferred for the adsorption of CH3OH, and the complexes formed between both species are less stable than those obtained from the CH3OH chemisorption over the Ru site of the clusters. The interaction of CH3OH with the clusters was also evaluated in an oxidizing environment, and the results obtained reveal that the molecule is greatly chemisorbed over the ruthenium site with adsorption energies which vary from – 1.18 to – 2.05 eV. In the presence of the oxygen, the gap energy of the clusters was sharply changed after their interactions with the CH3OH molecule, suggesting that these clusters can easily detect the above molecule with great sensitivity. Therefore, the presence of the oxygen not only does not prevent the adsorption process, but it considerably promotes the CH3OH chemisorption onto the ruthenium site of the clusters and therefore significantly rises their sensitivity performance. In conclusion, the CunRu clusters could be employed as effective nanosensors for the CH3OH molecule detection.

Achieving Efficient Electrocatalytic Oxygen Evolution in Acidic Media on Yttrium Ruthenate Pyrochlore through Cobalt Incorporation

AbstractThe development of electrocatalysts for the oxygen evolution reaction (OER) especially in acidic media remains the major challenge that still requires significant advances, both in material design and mechanistic exploration. In this study, the incorporation of cobalt in Y2‐xCoxRu2O7−δ results in an ultrahigh OER activity because of the charge redistribution at eg orbitals between Ru and Co atoms. The Y1.75Co0.25Ru2O7−δ electrocatalyst exhibits an extremely small overpotential of 275 mV in 0.5 m H2SO4 at the current density of 10 mA cm−2, which is smaller than that of parent Y2Ru2O7−δ (360 mV) and commercial RuO2 (286 mV) catalysts. The systematic investigation of the composition related to OER activity shows that the Co substitution will also bring other effective changes, such as reducing the bandgap, and creating oxygen vacancies, which result in fast OER charge transfer. Meanwhile, the strengthening of the bond hybridization between the d orbitals of metal (Y and Ru) and the 2p orbitals of O will intrinsically enhance the chemical stability. Finally, theoretical calculations indicate that cobalt substitution reduces the theoretical overpotential both through an adsorbate evolution mechanism and a lattice oxygen‐mediated mechanism.

Potassium as the best alkali metal promoter in boosting the hydrogenation activity of Ru/MgO for aromatic LOHC molecules by facilitated heterolytic H2 adsorption

Alkali metals (AM) are frequently used as promoters in a number of reactions. In aromatic hydrogenation over Ru/MgO, their basicity may promote heterolytic H2 adsorption, thereby boosting reaction kinetics. Herein, Ru/AM/MgO catalysts (AM: Na, K, and Cs) with different AM/Ru molar ratios are prepared and evaluated in the hydrogenation of toluene and benzyltoluene. The activity exhibits a volcano-type relationship with the AM/Ru molar ratio, where the optimal AM content decreases in the order Na+ > K+ > Cs+ and the AM showing the best activity is in the sequence Cs+ < Na+ < K+. These results originate from the heterolytic H2 adsorption induced by charge transfer from AM to proximate Ru atoms at the Ru–MgO interface. The degree of charge transfer depends on the AM’s ionic radius and electronegativity affecting surface mobility and charge donation ability. Consequently, K+ is the best AM promoter in Ru/MgO-catalyzed aromatic hydrogenation.

Dispersed surface Ru ensembles on MgO(111) for catalytic ammonia decomposition

Ammonia is regarded as an energy vector for hydrogen storage, transport and utilization, which links to usage of renewable energies. However, efficient catalysts for ammonia decomposition and their underlying mechanism yet remain obscure. Here we report that atomically-dispersed Ru atoms on MgO support on its polar (111) facets {denoted as MgO(111)} show the highest rate of ammonia decomposition, as far as we are aware, than all catalysts reported in literature due to the strong metal-support interaction and efficient surface coupling reaction. We have carefully investigated the loading effect of Ru from atomic form to cluster/nanoparticle on MgO(111). Progressive increase of surface Ru concentration, correlated with increase in specific activity per metal site, clearly indicates synergistic metal sites in close proximity, akin to those bimetallic N2 complexes in solution are required for the stepwise dehydrogenation of ammonia to N2/H2, as also supported by DFT modelling. Whereas, beyond surface doping, the specific activity drops substantially upon the formation of Ru cluster/nanoparticle, which challenges the classical view of allegorically higher activity of coordinated Ru atoms in cluster form (B5 sites) than isolated sites.

Elastic, electronic, thermal and magnetic investigations of PrX2(X = Fe,Ru) superconductors materials

The structural, elastic, electronic properties, thermal properties and magnetic hyperfine field and thermoelectric response of Laves phase PrFe2 and PrRu2 compounds are researched by using density functional theory via full-potential linear augmented plane waves (FP-LAPW) method within the local orbitals joining the generalized gradient approximation (GGA-PBESol) of exchange-correlation functional as applied in WIEN2k software package. Additionally, the semi-classical Boltzmann theory is utilized to investigate the stress behavior and superconductors applications on magnetic moments of each atom from 0 to 25 GPa for both materials are researched. The GGA-PBESol+U approximation is employed to address the f states of Pr atoms and d states of Fe and Ru atoms. The geometrical analysis of structural parameters is applied. The structural parameters calculated by two approximations are in a good agreement with other results. The calculated elastic constants, Young’s modulus, shear modulus, Poisson’s ratio, sound velocities and Debye temperature are investigated. The thermodynamic properties are calculated by a semi-harmonic Debye model in the pressure range, 0–25 GPa and temperature, 0–1000 K. The partial and total density of states (DOS) are investigated for PrFe2 and PrRu2 compounds. The partial DOS illustrates a hybridized strong at Fermi level. While, the hyperfine magnetic field is determined using two GGA-PBESol and GGA-PBESol+U approximations. Both PrFe2 and PrRu2 have superconducting critical temperatures; 550 K and 580 K, respectively. The comprehensive experimental characterization of PrRu2 is still absent in the literature and superconducting critical-temperature values are favorable with a similar experimental value; 530 K for PrFe2.

In Situ Immobilizing Atomically Dispersed Ru on Oxygen-Defective Co3O4 for Efficient Oxygen Evolution

The synergistic regulation of the electronic structures of transition-metal oxide-based catalysts via oxygen vacancy defects and single-atom doping is efficient to boost their oxygen evolution reaction (OER) performance, which remains challenging due to complex synthetic procedures. Herein, a facile defect-induced in situ single-atom deposition strategy is developed to anchor atomically dispersed Ru single-atom onto oxygen vacancy-rich cobalt oxides (Ru/Co3O4–x) based on the spontaneous redox reaction between Ru3+ ions and nonstoichiometric Co3O4–x. Accordingly, the as-prepared Ru/Co3O4–x electrocatalyst with the coexistence of oxygen vacancies and Ru atoms exhibits excellent performances toward OER with a low overpotential of 280 mV at 10 mA cm–2, a small Tafel slope value of 86.9 mV dec–1, and good long-term stability in alkaline media. Furthermore, density functional theory calculations uncover that oxygen vacancy and atomically dispersed Ru could synergistically tailor electron decentralization and d-band center of Co atoms, further optimizing the adsorption of oxygen-based intermediates (*OH, *O, and *OOH) and reducing the reaction barriers of OER. This work proposes an available strategy for constructing electrocatalysts with abundant oxygen vacancies and atomically dispersed noble metal and presents a deep understanding of synergistic electronic engineering of transition-metal-based catalysts to boost oxygen evolution.

Kinetically Accelerating Elementary Steps via Bridged Ru‐H State for the Hydrogen‐Evolution in Anion‐Exchange Membrane Electrolyzer

AbstractDesigning hydrogen evolution reaction (HER) electrocatalysts for facilitating its sluggish adsorption kinetics is crucial in generating green hydrogen via sustainable water electrolysis. Herein, a high‐performance ultra‐low Ruthenium (Ru) catalyst is developed consisting of atomically‐layered Ru nanoclusters with adjacent single Ru sites, which executs a bridging‐Ru‐H activation strategy to kinetically accelerate the HER elementary steps. Owing to its optimal electronic structure and unique adsorption configuration, the hybrid Ru catalyst simultaneously displayed a drastically reduced overpotential of 16 mV at 10 mA cm−2 as well as a low Tafel slope of 35.2 mV dec−1 in alkaline electrolyte. When further coupled with a commercial IrO2 anode catalyst, the ensembled anion‐exchange membrane water electrolyzer achievs a current density of 1.0 A cm−2 at a voltage of only 1.70 Vcell. In situ spectroscopic analysis verified that Ru single atom and atomically‐layered Ru nanoclusters in the hybrid materials play a critical role in facilitating water dissociation and weakening *H adsorption, respectively. Theoretical calculations further elucidate the underlaying mechanism, suggesting that the dissociated proton at the single atom Ru site orients itself adjacently with Ru nanoclusters in a bridged structure through targeted charge transfer, thus promoting Volmer‐Heyrovsky dynamics and boosting the HER activity.

Amorphizing Metal Selenides-Based ROS Biocatalysts at Surface Nanolayer toward Ultrafast Inflammatory Diabetic Wound Healing.

The microenvironments with high reactive-oxygen-species (ROS) levels, inflammatory responses, and oxidative-stress effects in diabetic ulcer wounds, leading to poor proliferation and differentiation of stem cells, severely inhibit their efficient healing. Here, to overcome the unbalanced multielectron reactions in ROS catalysis, we develop a cobalt selenide-based biocatalyst with an amorphous Ru@CoSe nanolayer for ultrafast and broad-spectrum catalytic ROS-elimination. Owing to the enriched electrons and more unoccupied orbitals of Ru atoms, the amorphous Ru@CoSe nanolayer-equipped biocatalyst displays excellent catalase-like kinetics (maximal reaction velocity, 23.05 μM s-1; turnover number, 2.00 s-1), which exceeds most of the currently reported metal compounds. The theoretical studies show that Ru atoms act as "regulators" to tune the electronic state of the Co sites and modulate the interaction of oxygen intermediates, thus improving the reversible redox properties of active sites. Consequently, the Ru@CoSe can efficiently rescue the proliferation of mesenchymal stem cells and maintain their angiogenic potential in the oxidative stress environment. In vivo experiments reveal the superior ROS-elimination ability of Ru@CoSe on the inflammatory diabetic wound. This study offers an effective nanomedicine for catalytic ROS-scavenging and ultrafast healing of inflammatory wounds and also provides a strategy to design biocatalytic metal compounds via bringing amorphous catalytic structures.

Theoretical study the electrocatalytic performance and mechanism of novel designed electrocatalyst Ru@2DMs for CO2RR

Designing and synthesizing high performance CO2RR electrocatalyst is significance for reducing CO2 concentration and mitigating global warming. In this study, density functional theory (DFT) was used to explore the performance of novel designed electrocatalysts, Ru@C3N4(N), Ru@GD(C), Ru@GR(C), Ru@BN(B), 3Ru@C3N4 and 3Ru@GD, for electroreduction of CO2. In view of first protonation step, the probability of CO2RR is higher than HER on 3Ru@C3N4, Ru@GR(C) and Ru@BN(B); while the probability is towards HER rather than CO2RR on Ru@GD(C), Ru@C3N4(N) and 3Ru@GD. It should be noted that the transition metal Ru atom is the only active site for CO2RR; while the active site of the HER are C and N atoms of Ru@GD(C), Ru@C3N4(N) and 3Ru@GD. Hence, although the HER are main reaction on Ru@GD(C), Ru@C3N4(N) and 3Ru@GD, CO2RR would also happen on these surfaces with high probability. Further research indicated that HCOOH and CH4 are the high probability products. For Ru@C3N4(N), Ru@GR(C), and Ru@BN(B), the reduction products is HCOOH with overpotential of 0.36 V, 0.23 V, and 0.75 V respectively; For 3Ru@GD, 3Ru@C3N4 and Ru@GD(C) the reduction products is CH4 with overpotential of 0.48 V, 0.87 V and 0.31 V, respectively. Finally, the AIMD simulations proved the thermal stability of designed electrocatalyst.

Antioxidase‐Like Nanobiocatalysts with Ultrafast and Reversible Redox‐Centers to Secure Stem Cells and Periodontal Tissues

AbstractExploration of efficient antioxidase‐like reactive oxygen nanobiocatalysts (ROBCs) is a major challenge in combating oxidative stress‐related diseases. Herein, the molecularly well‐defined Ru‐porphyrin‐networks (Ru‐Por‐Net)‐based ROBCs with ultrafast and reversible redox‐centers for catalytic elimination of reactive oxygen species (ROS) are reported. Owing to the large π‐conjugated networks, Ru–N coordination structures, and unique electronic and redox properties of atomic Ru sites, the Ru‐Por‐Net‐based ROBCs exhibit exceptional catalytic ROS‐scavenging activities. It is considerably more efficient than recently reported state‐of‐the‐art anti‐ROS biocatalysts. Notably, a new nucleophilic attack pathway to eliminate H2O2 and produce O2 is proposed via theoretical calculations, and the desorption of the OO* process is identified as the rate‐determining step of atomic Ru centers. Cellular studies reveal that the new ROBCs can efficiently secure the survival, adhesion, spreading, and differentiation of the stem cells in high‐ROS‐level microenvironments. In vivo rat periodontitis treatments further demonstrate their superior anti‐ROS therapeutic effects. This study provides significant insights into the crucial functions of Ru–N coordinated porphyrin‐networks in catalytic ROS‐scavenging and offers a new strategy to engineer high‐performance antioxidase‐like nanobiocatalysts for stem cell‐based therapies and inflammatory diseases.

Heteroatom Doped Amorphous/Crystalline Ruthenium Oxide Nanocages as a Remarkable Bifunctional Electrocatalyst for Overall Water Splitting.

Developing robust and highly active bifunctional electrocatalysts for overall water splitting is critical for efficient sustainable energy conversion. Herein, heteroatom-doped amorphous/crystalline ruthenium oxide-based hollow nanocages (M-ZnRuOx (MCo, Ni, Fe)) through delicate control of composition and structure is reported. Among as-synthesized M-ZnRuOx nanocages, Co-ZnRuOx nanocages deliver an ultralow overpotential of 17mV at 10mAcm-2 and a small Tafel slope of 21.61mVdec-1 for hydrogen evolution reaction (HER), surpassing the commercial Pt/C catalyst, which benefits from the synergistic coupling effect between electron regulation induced by Co doping and amorphous/crystalline heterophase structure. Moreover, the incorporation of Co prevents Ru from over-oxidation under oxygen evolution reaction (OER) operation, realizing the leap from a monofunctional to multifunctional electrocatalyst and then Co-ZnRuOx nanocages exhibit remarkable OER catalytic activity as well as overall water splitting performance. Combining theory calculations with spectroscopy analysis reveal that Co is not only the optimal active site, increasing the number of exposed active sites while also boosting the long-term durability of catalyst by modulating the electronic structure of Ru atoms. This work opens a considerable avenue to design highly active and durable Ru-based electrocatalysts.

Triple Interface Optimization of Ru‐based Electrocatalyst with Enhanced Activity and Stability for Hydrogen Evolution Reaction

AbstractA challenging task is to promote Ru atom economy and simultaneously alleviate Ru dissolution during the hydrogen evolution reaction (HER) process. Herein, Ru nanograins (≈1.7 nm in size) uniformly grown on 1T‐MoS2 lace‐decorated Ti3C2Tx MXene sheets (Ru@1T‐MoS2‐MXene) are successfully synthesized with three types of interfaces (Ru/MoS2, Ru/MXene, and MoS2/MXene). It gives high mass activity of 0.79 mA µgRu−1 at an overpotential of 100 mV, which is ≈36 times that of Ru NPs. It also has a much smaller Ru dissolution rate (9 ng h−1), accounting for 22% of the rate for Ru NPs. Electrochemical tests, scanning electrochemical microscopy measurements combined with DFT calculations disclose the role of triple interface optimization in improved activity and stability. First, 2D MoS2 and MXene can well disperse and stabilize Ru grains, giving larger electrochemical active area. Then, Ru/MoS2 interfaces weakening H* adsorption energy and Ru/MXene interfaces enhancing electrical conductivity, can efficiently improve the activity. Next, MoS2/MXene interfaces can protect MXene sheet edges from oxidation and keep 1T‐MoS2 phase stability during the long‐term catalytic process. Meanwhile, Ru@1T‐MoS2‐MXene also displays superior activity and stability in neutral and alkaline media. This work provides a multiple‐interface optimization route to develop high‐efficiency and durable pH‐universal Ru‐based HER electrocatalysts.

Computational Study on the Catalytic Performance of Single-Atom Catalysts Anchored on g-CN for Electrochemical Oxidation of Formic Acid

The electrochemical formic acid oxidation reaction (FAOR) has attracted great attention due to its high volumetric energy density and high theoretical efficiency for future portable electronic applications, for which the development of highly efficient and low-cost electrocatalysts is of great significance. In this work, taking single-atom catalysts (SACs) supported on graphitic carbon nitrides (g-CN) as potential catalysts, their catalytic performance for the FAOR was systemically explored by means of density functional theory computations. Our results revealed that the strong hybridization with the unpaired lone electrons of N atoms in the g-CN substrate ensured the high stability of these anchored SACs and endowed them with excellent electrical conductivity. Based on the computed free energy changes of all possible elementary steps, we predicted that a highly efficient FAOR could be achieved on Ru/g-CN with a low limiting potential of −0.15 V along a direct pathway of HCOOH(aq) → HCOOH* → HCOO* → CO2* → CO2(g), in which the formation of HCOO* was identified as the potential-determining step, while the rate-determining step was located at the CO2* formation, with a moderate kinetic barrier of 0.89 eV. Remarkably, the moderate d-band center and polarized charge of the Ru active site caused the Ru/g-CN catalyst to exhibit an optimal binding strength with various reaction intermediates, explaining well its superior FAOR catalytic performance. Hence, the single Ru atom anchored on g-CN could be utilized as a promising SAC for the FAOR, which opens a new avenue to further develop novel catalysts for a sustainable FAOR in formic-acid-based fuel cells.

Single atomic ruthenium in WO3 boosted hydrogen evolution stability at Ampere-level current density in whole pH range

Hydrogen evolution reaction is an important half-cell reaction in electrocatalytic water splitting process, which is an efficient way to store renewable energy into hydrogen fuel. However, grid scale water splitting always require high current densities up to amperes per square centimeter, which results change in local pH on the electrode surface, leading to instability risk of cathodic catalyst. Herein, a single atomic Ru doped WO3 catalyst was fabricated, which exhibit excellent hydrogen evolution reaction (HER) activity with only 28.0, 17.6, and 83.0 mV in acidic, alkaline, and neutral media respectively as well as robust stability for 100 h at ampere-level current density is reported. Synchrotron radiation and density functional theory (DFT) calculations revealed that the defective oxygen and strong electron transfer from W sites to Ru not only achieved moderate H adsorption but also protected Ru sites from agglomeration, leading to superior HER activity and stability at industrial current density.

First-principles investigation of phase stability and elastic properties of Laves phase TaCr2 by ruthenium alloying

Abstract Based on the first-principles method of density functional theory, the microscopic mechanism of the effect of addition of alloying element Ru content on the stability and elastic properties of Laves phase TaCr2 was investigated by parameters such as formation enthalpy, electronic structure, and elastic constants. The addition of Ru atoms tends to preferentially occupy the lattice sites of Cr. With the increase in the Ru content, the alloying ability of Ta8Cr16−n Ru n (n = 0–6) becomes progressively weaker, the stability gradually decreases, whereas the Poisson’s ratio grows. The bonding peak appears to drop and widen, weakening the bonding strength of Ta–Cr atoms, rendering the shear deformation to be performed easily, thereby improving toughness. When the Ru content rises to 20.83 at%, the bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio of the alloy attain the maximum value, the brittleness diminishes to the most extent, the resistance to elastic deformation is the strongest, as well at the optimum fracture toughness.

Spark plasma sintering synthesis of ReB2-type medium-entropy diboride (W1/3Re1/3Ru1/3)B2 with high hardness

A new medium-entropy diboride (MEDB) (W1/3Re1/3Ru1/3)B2 has been synthesized by spark plasma sintering of elemental powders at 1600 °C. Despite the dissimilar structures of WB2, ReB2 and RuB2, the sintered MEDB consists of a single hexagonal ReB2-type phase (space group P63/mmc) with a relative density of 94.2% and an average grain size of 6.8 ± 2.2 μm. Structural refinement and electron microscopy measurements show that the W, Re, and Ru atoms occupy the same crystallographic site and are distributed uniformly in the lattice. The (W1/3Re1/3Ru1/3)B2 MEDB has Vickers hardnesses of 30.7 GPa at a load of 0.49 N and 20.5 GPa at a load of 9.8 N, which are comparable or higher than those reported for individual binary counterparts.

Synthesis and DFT supported spectroscopic characterization of a pyrazolone Schiff base complex of RuII-NO core

Due to the fact of fascinating properties of 4-aminoantipyrene and other pyrazolone derivatives, this work is mainly focused on the synthesis of Schiff base complex of Ru-NO core containing pyrazolone as the main ligand functionality. Several spectroscopic and spectrometric techniques in association with theoretical approach (DFT) have been applied to elucidate the structure of the complex. In addition to the characterization, parameters that decide to label the given compound as a significant nitric oxide releasing molecule (NORM) have been discussed. DFT based computational studies using LANL2DZ/B3LYP and 6-31 G(d,p)/B3LYP formalism, respectively for Ru and nonmetallic atoms of the complex have been used to deal with the NO-releasing phenomenon. From the results discussed herein it is evident that the complex can release NO at the cost of low energy radiation.