Single-atom Catalysts Research Articles

Boosting the Performance and Durability of Fe-N-C Fuel Cell Catalysts via Integrating Mo2C Clusters.

Carbon-supported nitrogen-coordinated iron single-atom (Fe-N-C) catalysts have been regarded among the most promising platinum-group-metal-free catalysts for oxygen reduction reaction (ORR) in proton exchange membrane fuel cells (PEMFCs). Nevertheless, their limited intrinsic activity and unsatisfactory stability have hindered their practical applications. Here, it is reported that the integration of Mo2C clusters effectively enhances the ORR activity and stability of Fe-N-C catalysts. The composite catalyst of Fe single atoms and Mo2C clusters co-embedded on nitrogen-doped carbon (FeSA/Mo2C-NC) exhibits an excellent ORR activity with a half-wave potential of 0.82V in acidic media and a high peak power density of 0.5W cm-2 in an H2-air PEMFC. Moreover, improved stability is achieved with nearly no decay under H2-air conditions for 80h at 0.4V. Experiments with theoretical calculations elucidate that the etching effect of the phosphomolybdic acid precursor optimizes the pore size distribution of the composite catalyst, thereby exposing more active sites. The Mo2C clusters modulate the electronic configuration of the Fe-N4 sites, optimizing adsorption energy for ORR intermediates and strengthening the Fe-N bond to mitigate demetalation. This work provides valuable insights into the construction of single-atom/nanoaggregate hybrid catalysts for efficient energy-related applications.

Regulating the location relationship between Cu nanoparticles and Pt atoms to enhance the catalytic hydroisomerization performance: Together or apart?

Single atom catalysts have been recently reported as the efficient catalysts for hydroisomerization compared to the conventional nanoparticle catalyst. Despite the fascinating advantage in enhancing the metal activity or reducing the catalyst cost, the long-term stability of the single atom catalyst seemed not that satisfactory, especially when reacting under atmospheric pressure. Herein, Pt single atom catalysts were combined with Cu nanoparticles by different means to explore a new way to improve the catalytic performance. Cu nanoparticles were located away from Pt sites to form a binary catalyst, or acted as the support of Pt atoms to form a single atom alloy (SAA) catalyst. With the binary catalyst Pt1–0.1Cu@CS, the conversion of the n-heptane after time on stream of 50 h increased to 70.3 %, higher than Pt1@CS (47.3 %). Besides, excessive Cu nanoparticles in the binary catalyst were found rather harmful to the catalysis instead. However, the SAA catalyst Pt1Cu@SAPO-11 showed a poor activity in hydroisomerization compared to Pt1@CS, indicating that the alloy structure should go against the activation of reactant. The roles of Pt atoms and Cu nanoparticles in different catalysts were discussed in detail. The reaction mechanism of hydroisomerization was refined with the different functions of the dual metal sites. This work might be instructive for the design of single atom catalysts combined with metal nanoparticles.

Structural design and electronic regulation of atomically dispersed Mo-S4 sites by second shell N species reconfiguration for intensifying hydrogen spillover

Intensifying hydrogen spillover by regulating the atomic local structures catalysts is crucial for improving the hydrogenation performance, but still hugely challenging. Herein, we report a robust single-atom catalyst featuring Mo-S4 sites in the first shell modulated with N atoms in the second shell (Mo-S4-N/C) by an efficient cyclodextrin supramolecular self-assembly pyrolysis strategy for intensifying hydrogen spillover in slurry-phase hydrocracking of vacuum residue (VR). We discovered that the H2 is activated at the single-atom Mo-S4 sites efficiently and the spillover of active hydrogen is accelerated by the reconfiguration of N species in the second shell. Remarkably, the Mo-S4-N/C catalyst demonstrates excellent catalytic hydrogenation activity with high turnover frequency calculated for total metals up to 0.46 s−1, the VR per pass conversion of 61 wt.%, liquid product yield of 94 wt.%, and the low coke content of 0.6 wt.%, along with good stability, respectively. Theoretical calculations revealed that the N species in the second shell regulated the electronic structure of Mo-S4 sites, promoting the migration of active hydrogen species by reducing the transfer energy barrier of hydrogen spillover, thus enhancing the hydrogenation performance. This work proposed a strengthened hydrogen spillover mechanism from the atomic scale for hydrogenation reaction, offering novel concepts for designing and developing high-performance hydrogenation catalysts.

Oriented Conversion of HMF to FDCA under Mild Conditions over Lignin-Tailored Co Single-Atom Catalyst with Enhanced Co Loadings

Oriented Conversion of HMF to FDCA under Mild Conditions over Lignin-Tailored Co Single-Atom Catalyst with Enhanced Co Loadings

Atomically dispersed ruthenium single-atom alloy catalysts enabling efficient iodide oxidation reaction electrolysis in acidic media

Single-atom catalysts exhibit immense potential across diverse reactions, yet their synthesis and stability in acidic environments pose significant challenges. Herein, we introduce a facile one-step hydrothermal approach to fabricate Ru single-atom alloy catalysts (Ru SAAC) through the reaction of Ru and Ti precursors, followed by annealing in an argon atmosphere. Analysis via extended X-ray absorption fine structure spectroscopy and aberration-corrected scanning transmission electron microscopy confirms the atomically dispersed Ru alloy catalyst anchored on a TiO2 support. Remarkably, Ru SAAC demonstrates exceptional electrocatalytic performance in the iodide oxidation reaction (IOR), achieving a benchmark current density of 10 mA/cm2 at a mere voltage of 0.64 V in acidic conditions within a three-electrode electrolyzer setup. Surpassing nanoscale Ru/TiO2 and RuO2/TiO2 counterparts, Ru SAAC exhibits the highest voltage efficiency (84.4%), lowest Tafel slope (36 mV/dec), and lowest overpotential (100 mV) under identical experimental conditions. This method enables facile control over Ru morphology. It enhances the kinetics and thermodynamic favorability of Ru SAAC in acidic media, opening avenues for synthesizing diverse transition metal-based single-alloy catalysts for varied applications.

Hydrogenation‐Driven Metal Dispersion and Catalytic Enhancement of Borophane‐Supported Single‐Atom Catalysts for Electrochemical Nitrogen Reduction

AbstractThe present study delves into electrochemical nitrogen reduction reaction (NRR) for ammonia synthesis using borophane‐supported single‐atom catalysts (SACs) through density functional theory (DFT) calculations. In comparison to previously reported borophene, which serves as a potential substrate for SACs in NRR, hydrogenated borophane, especially borophane‐2H(B5H2), not only prevents metal aggregation, resulting in stable atomically dispersed metal centers, but also enhances catalytic activity by modulating the metal's charge state. Among all candidates, atomic tungsten anchored on W1/borophane‐2H(B5H2) displays the most favorable NRR activity and product selectivity.

Atomically Dispersed High-Active Site Density Copper Electrocatalyst for the Reduction of Oxygen

Enlarging the M-Nx active-site density is an effective route to enhance the ORR performance of M-N-C catalysts. In this work, a single-atom catalyst Cu–N@Cu–N–C with enlarged Cu–N4 active site density was prepared by the second doping and pyrolysis (SDP) of Cu–N–C derived from Cu-doped zeolite imidazole frameworks. The half-wave potentials of Cu–N@Cu–N–C were measured as 0.85 V in alkaline electrolyte and 0.75 V in acidic media, which was 50 mV and 60 mV higher than that of Cu–N–C, respectively. N2 adsorption–desorption isotherm curves and corresponding pore distribution analysis were used to verify the successful filling of additional Cu and N in micropores of Cu–N–C after SDP. The obvious increase in Cu contents for Cu–N@Cu–N–C (1.92 wt%) compared with Cu–N–C (0.88 wt%) tested by ICP demonstrated the successful doping of Cu into Cu–N–C. XAFS analysis confirmed the presence of Cu–N4 single-atom active centers in Cu–N@Cu–N–C. The N 1 s high-resolution XPS results proved a great increase in Cu–N4 contents from 13.15% for Cu–N–C to 18.36% for Cu–N@Cu–N–C. The enhanced ORR performance of Cu–N@Cu–N–C was attributed to the enlargement of Cu–N4 active site density, providing an effective route for the preparation of efficient and low-cost ORR catalysts.

On the Nature of HOPG-Supported Pt1Ti2O7 and its Decomposition of a Nerve Agent Simulant: A Cluster Model of a Single Atom Catalyst Active Site.

Chemical weapons, including hyper lethal nerve agents, are a persistently looming threat across the modern geopolitical landscape. There is a pressing need for the design and development of improved protective materials, which can be substantially aided by the cultivation of a fundamental molecular-level understanding of candidate systems and the corresponding decomposition chemistry. The emergence of the exciting new class of single atom catalyst (SAC) materials has enhanced the prospect of subnanoscale design tailoring in the hopes of optimizing activity and selectivity for a variety of chemical applications. Here, we apply our recently developed experimental technique for modeling the active sites of such SAC materials through the preparation of surface supported size-selected single metal-atom doped metal oxide clusters. The propensity for an SAC cluster model system for Pt1/TiO2 materials, Pt1Ti2O7 supported on highly oriented pyrolytic graphite (HOPG), to adsorb and decompose nerve agent simulant dimethyl methylphosphonate (DMMP) was investigated through a combination of temperature-programmed desorption/reaction (TPD/R) and X-ray photoelectron spectroscopy (XPS). XPS measurements of the as-prepared Pt1Ti2O7 clusters supported the successful isolation of single Pt atoms in clusters monodispersed across the HOPG surface. TPD/R experiments showed that the reactivity exhibited by the Pt1Ti2O7 clusters was distinct from that of Ti2O7 clusters lacking the single Pt atom. It was found that DMMP decomposed over Pt1Ti2O7 upon heating to as low as room temperature, and higher temperature treatments evolved exclusively H2O, CO, and H2, while decomposition over Ti2O7 evolved only methanol and formaldehyde at elevated temperatures. This indicated the promotion of C-H and PO-C bond cleavage within DMMP due to the presence of single Pt atoms in the clusters. Further, the Pt1Ti2O7 clusters were found to desorb P-containing decomposition species, preventing active site poisoning; however, a change of reactivity reflecting that of Ti2O7 was observed following a single TPD/R cycle. This suggested the encapsulation of active Pt sites by titanium oxide during high temperature treatment and is thus an issue deserving of serious attention in the study of Pt1/Ti2O7 SAC materials.

Turning Microenvironments of Porous Co─N─C Catalysts Enable Efficient Fenton-Like Reaction.

Metal nitrogen carbon (MNC)-based Fenton reactions leveraged with robust peroxymonosulfate (PMS) interaction effectively guarantee the elimination of refractory contaminants, yet the precise design of local microenvironment of MNC to couple with the multiple PMS activation pose major challenges. Herein, a porous Co single-atom catalyst (SAC) with nitrogen defects (Nv) (MCo/NC-6) is fabricated to initiate PMS oxidation reaction. The weaker but richer coordination between Co and N in the precursor facilitates the formation of Nv and porous structure during pyrolysis, achieving simultaneously electronic structure and spatial distribution tuning. Compared with the Co SAC (ZCo/NC-6), the optimized MCo/NC-6 significantly increase the bisphenol A (BPA) reactivity (k = 0.63 min-1), PMS utilization (78%), and singlet oxygen (1O2) yield (100%) by 15.3, 2.4, and 2.6 times, respectively. Experimental analyses and theoretical calculations reveal that the Co─N─C coordination regulated by both micro space and neighboring Nv is endowed high-mobility electrons, thus synergistically facilitating rapid generation and efficient utilization of 1O2. This work promises new opportunities for the design of local microenvironments-regulated SACs, and charts new trajectories in complex Fenton-like systems.

Electronic and photocatalytic properties of Cu4 cluster-modified Ag/g-C3N4 single-atom catalysts: A hybrid DFT study

Increasing the active sites on the catalyst surface has been a key goal to increase the catalyst efficiency. This paper presents an efficient conversion of solar energy into chemical energy, realized by a Cu4 cluster-assisted single-atom catalyst (Ag-doped g-C3N4). The catalyst enhances charge transfer and light absorption, and the unique advantages of this approach in the field of photocatalysis are substantiated by density functional theory. Under the synergistic effect of Cu4 clusters, the electronic state density distribution of the Ag single-atom catalyst substrate is drastically altered, which realizes the increase of substrate active sites and rapid charge separation and transfer. Compared with the pristine substrate g-C3N4, the new electronic state distribution and the generation of impurity energy levels lead to the narrowing of the band gap from 2.77 to 1.83 eV, accelerating the transfer and separation of electrons and holes, and enlarging the visible light absorption range from 410 to 760 nm, thus improving the solar energy utilization. Despite the reduced band gap, the conduction and valance band edges of (Ag, Cu4) codoped g-C3N4 still have sufficient potential to split water. Therefore, to improve the photocatalytic performance under visible light, simultaneous codoping of the Ag single atom and Cu4 cluster on g-C3N4 is an effective strategy. The study provides theoretical support for further optimization of single-atom catalysts.

Insight into the Coordination Environment of Ru Single-Atom for Dry Reforming of Methane.

Dry reforming of methane (DRM), a pivotal process for converting greenhouse gases into syngas is demanding rationally designed catalysts with high stability and ideal catalytic performance for industrial applications due to its stability of reactant molecules and characteristic of carbon deposition. However, the mechanistic understanding of how the coordination environment of the metal in a single-atom catalytic system may influence the catalytic performance remains limited. In this work, high- and low-coordinating Ru-based (RuHC and RuLC) catalysts with distinct Ru-O coordination numbers are prepared using one-pot and two-step methods. The difference in the stability (12.3% and negligible deactivation during 20 h test for RuLC and RuHC catalysts respectively) and selectivity (0.57 and 0.37 of H2/CO ratio) brought by the coordination environment signified the structure-function relationship of single-atom catalysts in DRM. The impact of the structure on the properties is systematically investigated by thorough structural and operando characterization as well as density functional theory (DFT) calculation. The findings contribute to the optimal design of single-atom catalysts for DRM, offering a theoretical basis for industrial catalyst development and the potential to improve the process's environmental impact.

Single-Atom Doped Fullerene (MN4-C54) as Bifunctional Catalysts for the Oxygen Reduction and Oxygen Evolution Reactions.

Development of high-performance oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) catalysts is crucial to realizing the electrolytic water cycle. C60 is an ideal substrate material for single atom catalysts (SACs) due to its unique electron-withdrawing properties and spherical structure. In this work, we screened for a novel single-atom catalyst based on C60, which anchored transition metal atoms in the C60 molecule by coordination with N atoms. Through first-principles calculations, we evaluated the stability and activity of MN4-C54 (M = Fe, Co, Ni, Cu, Rh, Ru, Pd, Ag, Pt, Ir, Au). The results indicate that CuN4-C54, which is based only on earth-abundant elements, exhibited low overpotentials of 0.46 and 0.47 V for the OER and ORR, respectively, and was considered a promising bifunctional catalyst, showing better performance than the noble-metal ones. In addition, according to the linear relationship of intermediates, we established volcano plots to describe the activity trends of the OER and ORR on MN4-C54. Finally, d-band center and crystal orbital Hamiltonian populations methods were used to explain the catalytic origin. Suitable d-band centers lead to moderate adsorption strength, further leading to good catalytic performances.

Catalytic performance of a single atom Pd1Ag10/Al2O3 catalyst for the selective hydrogenation of acetylene: The role of CO-induced segregation

The single-atom Pd catalysts based on silver-rich bimetallic compositions are known for their extremely high ethylene selectivity in the acetylene hydrogenation reaction; however, their activity is noticeably lower than that of traditional monometallic Pd catalysts. The aim of the work was to apply a method of CO-induced segregation to increase the concentration of single atom Pd1 sites on the surface of Pd1Ag10/Al2O3 catalyst without noticeable formation of multiatomic Pdn (n ≥ 2) ensembles. It has been experimentally established by DRIFTS-CO and XPS methods that the effect of 30 vol% CO exposure temperature on the increase of surface Pd1 sites concentration in the range of 50 to 350 °C has a volcano-like dependence with a maximum at ∼ 200–250 °C. The catalytic tests show a considerable enhancement in activity for samples treated in CO at 200–250 °C (the temperature of 100 % acetylene conversion is reduced by ∼ 30 °C), while the C2H4 selectivity was similar for both freshly reduced and CO-treated catalysts. These results demonstrate the use of CO-induced segregation as a promising method for the controlled increase in the concentration of isolated Pd1 sites to improve the activity of silver-rich palladium catalyst without compromising its selectivity.

Synergistic Coordination Effect and Metal-Support Interaction Engineering of Single-Atom Mn-N2 Sites for Boosting Sensitive and Selective Dopamine Biosensing in Human Serum.

Coordination environment of metal atoms is core for designing high-performance single-atom catalysts (SACs), while metal-support interaction also has an important effect on structure-function relationship. Nevertheless, the interaction effect of metal-support is mostly ignored. Through synergistic regulation of coordination environment and metal-support interaction, Mn SAC with atom-dispersed Mn-N2 sites on dopamine (DA) support is synthesized for sensitive and selective DA oxidation based on theoretical calculations and experimental explorations. MnN2 presents the more optimal catalytic site for DA oxidation than other coordination conditions, enhancing sensitivity including a wide range, a low limit of detection, and particularly a very low catalytic potential. The construction of Mn-N2 active sites on DA carbon promotes the coupling between Mn metal atoms and DA support, decreasing work function, facilitating electron exchange, shortening response time, and boosting selectivity. Both the catalytic mechanism of Mn SAC toward DA and the relation construction of catalyst's structure and catalytic function are established.

Deciphering the Nitrogen Activation Mechanisms on Group VIII Single Atoms at MoS2.

The activation of nitrogen (N2) is vital for sustainable ammonia production and nitrogen fixation technologies. This study employs density functional theory (DFT) to investigate the nitrogen activation and reduction capabilities of Group VIII single-atom catalysts anchored on MoS2. Among these, osmium anchored on MoS2 (Os@MoS2) emerged as the most promising catalyst, exhibiting the highest N2 activation and the lowest nitrogen reduction reaction (NRR) overpotential (0.624 V). A pronounced "electron drift" effect was observed for Os@MoS2, leading to significant charge redistribution that weakens the N ≡ N triple bond, facilitating its activation. The N-N dissociation energy barrier at the *N-NH2 intermediate was calculated to be only 0.82 eV, confirming Os@MoS2's superior catalytic efficiency. Detailed analyses, including electrostatic potential maps, electron localization functions, spin density, and charge transfer, revealed the pivotal role of orbital interactions in driving N2 activation. Interestingly, the trends in adsorbed N2 bond energies and NRR overpotentials showed a consistent diagonal pattern across the Group VIII catalysts, emphasizing the importance of electronic and geometric factors. This work offers valuable insights into nitrogen activation mechanisms and provides a framework for designing efficient catalysts, highlighting Os@MoS2's potential in sustainable ammonia synthesis.

Coordination dependent photocatalytic peroxymonosulfate activation on biomass derived Fe single atom catalysts for atrazine degradation

Challenges associated with uncontrollable metal coordination structures in biomass-derived single-atom catalysts (SACs) and their intricate impacts on photocatalytic peroxymonosulfate (PMS) activation pose significant hurdles for the application of photo-Fenton technology towards wastewater treatment. Herein, we employed a co-pyrolysis strategy using Enteromorpha prolifera (E. prolifera) to synthesize Fe SACs with varying Fe–NX coordination, i.e., Fe–N5 and Fe–N6. Fe–N6-based SAC achieved over 80% atrazine (ATZ) degradation in 15 min, with a degradation rate of 0.13 min−1, representing 2.6-fold improvement over SAC with Fe–N5 structure. Experimental and simulation results revealed that Fe–N6 active sites acted as electron donors, enhancing the delocalization of π-electrons and improving photocatalytic PMS activation. This SAC also exhibited high selectivity for 1O2 degradation pathway and impressive ATZ degradation in seawater, with notable chlorine resistance, underscoring its potential in environmental pollutant remediation. This work unveils the catalyst structure-photocatalytic PMS activation performance relationship, offering avenue for developing more sustainable and efficient biomass-derived SACs for wastewater treatment.

Structure-Stability Relation of Single-Atom Catalysts under Operating Conditions of CO2 Reduction.

Single-atom catalysts (SACs) have exhibited exceptional atomic efficiency and catalytic performance in various reactions but suffer poor stability. Understanding the structure-stability relation is the prerequisite for stability optimization but has been rarely explored due to complexity of the degradation process and reaction environments. Herein, we successfully established the structure-stability relation of N-doped carbon-supports SACs (MN4 SACs) under working conditions of CO2 reduction, by using advanced constant-potential density functional theory calculations. Systematic mechanism investigation that considered different factors identifies the key role of initial hydrogen adsorption on the coordination N atom in catalytic stability, where the feasibility of the adsorption eventually determines the leaching of the metal atom. On this basis, a simple descriptor consisting of electron number and electronegativity is constructed, realizing accurate and rapid prediction of the stability of SACs. Furthermore, strategies via modifying the local geometric structure to improve the stability without changing the active centers are proposed accordingly, which are supported by related experiments. These findings fill the current void in understanding SAC stability under practical working conditions, potentially advancing the widespread application of SACs in sustainable energy conversion systems.

Dual Fe/I Single-Atom Electrocatalyst for High-Performance Oxygen Reduction and Wide-Temperature Quasi-Solid-State Zn-Air Batteries.

Oxygen reduction reaction (ORR) electrocatalysts are essential for widespread application of quasi-solid-state Zn-air batteries (ZABs), but the well-known Fe-N-C single-atom catalysts (SACs) suffer from low activity and stability because of unfavorable strong adsorption of oxygenated intermediates. Herein, the study synthesizes dual Fe/I single atoms anchored on N-doped carbon nanorods (Fe/I-N-CR) via a metal-organic framework (MOF)-mediated two-step tandem-pyrolysis method. Atomic-level I doping modulates the electronic structure of Fe-Nx centers via the long-range electron delocalization effect. Benefitting from the synergistic effect of dual Fe/I single-atom sites and the structural merits of 1D nanorods, the Fe/I-N-CR catalyst shows excellent ORR activity and stability, superior to Pt/C and Fe or I SACs. When the Fe/I-N-CR is employed as cathode for quasi-solid-state ZABs, a high power density of 197.9mW cm-2 and an ultralong cycling lifespan of 280h at 20mA cm-2 are both achieved, greatly exceeding those of commercial Pt/C+IrO2 (119.1mW cm-2 and 47h). In addition, wide-temperature adaptability and superior stability from -40 to 60 °C are realized for the Fe/I-N-CR-based quasi-solid-state ZABs. This work provides a MOF-mediated two-step tandem-pyrolysis strategy to engineer high-performance dual SACs with metal/nonmetal centers for ORR and sustainable ZABs.

Selective Hydrogenation of Furfural Under Mild Conditions Over Single-Atom Pd1/α-MoC Catalyst.

The selective activation of C=O bonds was the key challenge in the field of biomass utilization. Researchers worked on this purpose by developing high-active and high-selective catalysts. In this study, a Pd1/α-MoC single-atom catalyst was synthesized and applied in selective hydrogenation of biomass-derived furfural with 96.7 % conversion and 92.4 % selectivity under a near-room temperature. With various characterizations, the formation of Pd single-atom sites over the surface of α-MoC was confirmed. Then, the dominant structure of Pd single-atom site and the reaction pathway were proposed with experimental and Density Functional Theory (DFT) studies. Compared with undecorated α-MoC, the introduction of Pd single-atom species significantly altered the reaction mechanism from Meerwein-Ponndorf-Verley (MPV) process. Moreover, the Pd single-atoms loading on α-MoC(111) surface notably reduced the energy barriers of H2 activation and C=O bond hydrogenation, which may lead to the improving catalytic performance of α-MoC based catalyst. Hence, this investigation could provide a new strategy and understanding for the development of high-active and low-cost catalysts.

Single-atom Ru modified flake g-C3N4 enhances photogenerated electron transport for rapid degradation of tetracycline antibiotics: Non-radical mechanism and ecotoxicity studies

Design of green and low-cost single-atom catalysts (SACs) with high-performance is key to moving photocatalytic degradation of antibiotics toward applications. In order to achieve SACs for large-scale manufacturing, we prepared ultrathin flake carbon nitride (FCN) by low-energy-consuming physical knockout means, and also applied an in situ growth strategy with stable and easy-operating effect to anchor the Ru element on FCN in the form of single atom. Notably, in the PMS/Vis/0.5Ru-FCN system, the degradation rate of tetracycline achieved 100 % in just five minutes, with an apparent rate constant of 0.236 min−1. Ru-FCN exhibits selective and stable determination due to narrow bandgap, unique photoresponsivity and low photogenerated carrier complexation rate. Mechanism investigation reveal that Ru-N4 sites accelerated the electron transfer between Ru-FCN and PMS, while the low oxidation state of Ru elements reduced the risk for metal corrosion. DFT calculations predict the attack sites of reactive oxygen species. This work provides a rational explanation for the charge transfer and resistance to external disturbance by Ru single atom, and it also provides a new direction to enhance the efficiency of water treatment.