Au Atoms Research Articles

Enhanced performance of a promising Au/TMDC heterostructure composed of MoTe2 nanosheets decorated with Au5 clusters: A DFT study

This research uses density functional theory approach combined with the spin–orbit coupling to study how the SOx molecules stick to Au5 cluster functionalized MoTe2 nanosheets. In fact, the promising Au/MoTe2 heterostructure system is constructed to model the attachment of gases on its surface. The high efficiency of adsorption process is evident from the strong sticking of the SOx to the Au atoms. Both Au1 and Au5 cluster modified MoTe2 nanosheets revealed semiconducting feature, and in Au5 cluster modified system, the band gap narrowed, while the conductivity is enhanced. Thus, results showed that adding Au cluster to the MoTe2 made it best for adsorbing gases, while MoTe2 without any additives absorbed the gases weakly. The conductivity and recovery time are also analyzed to further describe the results. Based on our theoretical consequences, the Au5 cluster functionalized MoTe2 (Au/MoTe2 heterostructure system) seem good for constructing innovative sensors to detect SOx molecules.

Enhanced water molecule sensitivity on defective WS2 monolayers through (ZnO)12 spherical nanocages decoration: A theoretical study

The adsorption of water molecules on sulfur vacancies (VS and V2S2) and gold atoms embedded in the sulfur vacancies (AuS) of tungsten disulfide (WS2) monolayers (ML) decorated with zinc-oxide (ZnO)12 nanocages were studied using dispersion-corrected density functional theory. Since the WS2 monolayer is predominantly inert, the introduction of defect states into the mid-bandgap region is significant due to its chemical and physical implications. The possibility of turning from an electron acceptor (p-type) to an electron donor (n-type) semiconductor character, when the sulfur vacancy density is varied or if the sulfur vacancies are filled with gold atoms, was demonstrated. The binding energy of the Au atom forming the AuS defect and the diffusion energy barrier from the VS defect to an adjacent site for Au were determined as 2.99 and 2.16 eV, respectively. Consequently, the substitutional defect AuS remains attached to the ML. The adsorption energy showed that the water molecule is chemisorbed on AuS defect on WS2 (n-type). Also, the density of states suggests a clear response as the chemiresistive sensor. Besides, how zinc-oxide spherical nanocages behave as sensors for different relative humidity levels was discussed. The response to water molecules was significantly enhanced by the chemisorption of the (ZnO)12 spherical nanocage on WS2-AuS. These composed systems formed WS2-ZnO heterojunctions with differences in the electronic structure. The study provides a comprehensive outlook on analyte interactions with WS2 (n-type) and WS2-ZnO surfaces, which have been utilized in the design of semiconductor gas sensors.

Revealing Yukon’s hidden treasure: an atomic-scale investigation of Carlin-type gold mineralization in the Nadaleen Trend, Canada

AbstractThe invisible-gold deposits known as Carlin-type are becoming more important as easier to find deposits are progressively depleted. The combination of the invisible nature of the Au in these deposits, as well as the limited surface indicators of these deposits, makes exploration to find new Carlin-type deposits extremely difficult. Comprehensive mineralization models are essential to find new Carlin-type deposits in similar geologic settings. The Nadaleen Trend of Yukon, Canada, is one such district where an improved understanding of this deposit type has led to new discoveries. Previous studies compared and contrasted the tectonic setting, host rock depositional setting, structural preparation, and mineralization style of the Nadaleen Trend with those in Carlin-type localities, Nevada. However, the comparisons at an atomic scale, between Carlin-type Au deposits in the Nadaleen Trend and those in Nevada, has yet to be investigated. This study fills this knowledge gap by combining high resolution microanalytical techniques with atom probe tomography to examine the distribution of Au and other trace elements in the Nadaleen Trend, compare them to a representative Carlin-type deposit in Nevada (Turquoise Ridge), and determine how widespread the mineralization model is. Our findings show that in the Nadaleen Trend, as in Nevada, Au is generally directly linked with As at the macro to atomic scale, and is incorporated into As/Au rich overgrowths on sedimentary/diagenetic pyrite. Gold-rich pyrite rims in the Nadaleen Trend are generally smaller than those found in Nevada (0.5–2 µm vs > 10 µm), although the ore grades appear comparable. We find that the Au in the pyrite of the Nadaleen Trend is homogenously distributed (i.e. lattice bound) at the atomic scale, but that there is a notable enrichment of As surrounding individual Au atoms. These findings are in agreement with those from previous work on a representative deposit in Nevada, and support the assertation that As is the key ingredient in facilitating the incorporation of Au into the pyrite lattice. Arsenic as an essential component in the trapping mechanisms of Au in CTG deposits, is something that has been as to yet underappreciated in the current models of CTG deposit formation.

Resistance of a PdAu12(8e) Core to Growth in Collision-Induced Sequential Reductive Elimination of (C≡CR)2 from [PdAu24(C≡CR)18]2.

Previous studies have reported that [PdAu24(PAF)18]2- (PAF = 3,5-(CF3)2C6H3C≡C) with an icosahedral superatomic PdAu12(8e) core underwent collision-induced sequential reductive elimination (CISRE) of 1,3-diyne (PAF)2 ( J. Phys. Chem. C 2020, 124, 19119). The most likely scenario after the CISRE of (PAF)2 is the growth of the PdAu12(8e) core via the fusion of the Au(0) atoms produced from the Au2(PAF)3 units on the core surface. Contrary to expectation, anion photoelectron spectroscopy and theoretical calculations regarding the CISRE products [PdAu24(PAF)18-2n]2- (n = 1-6) revealed that the electronically closed PdAu12(8e) core does not grow to a single superatom with (8 + 2n)e but assembles with Au2(2e) units. Characterization of the CISRE products of other alkynyl-protected Au clusters suggested that even the non-superatomic Au17(8e) core was resistant to growth due probably to rigidification by PA ligands. We propose that there is a kinetic bottleneck in the growth process of protected Au clusters at the stage where they are electronically closed and/or lose their structural fluxionality by ligation.

In air STM observation of Au(111) surface disturbance including Au magic fingers as modified by solvent choice

A widely studied surface phenomena on Au(111) is the formation of Au magic fingers, which were first discovered nearly 20 years ago. A variety of experimental conditions have been used to observe the formation of Au magic fingers with a slight preference to ultra-high vacuum and low temperature studies. With the advances in scanning probe techniques, it is possible to study these unique structures under more relevant conditions including in air and at room temperature. After exposure to a 0.1 M solvent solution, Au(111) displayed three types of surface disturbances, including the formation of Au magic fingers, based on the identity of the solvent. The type of disturbance was dependent on the solvent molecule's characteristics, specifically its total charge and its electrolytic behavior in aqueous environments. The mechanism of disturbance relied on a strong tip-surface interaction and the mass transport of Au atoms, which was modified by the solvent selected. Overall, the ability to form organized nanostructures, like Au magic fingers, in a repeated way in environments outside of UHV and without a protective liquid layer increases the utility of these structures into a wider array of fields and applied areas.

Ultralow lattice thermal conductivity in K2AuBi and its thermoelectric properties

Thermoelectric materials are best known for their prowess to transform the environment’s waste heat into electricity. In an endeavor to explore new thermoelectric prospects, in the present study, we investigate K2AuBi using density functional theory-based first-principles simulations. From our simulations, we find an intrinsically low lattice thermal conductivity of 0.43 W m−1 K−1 at 300 K in K2AuBi. Based on our detailed analysis, we find the reasons for such a low value of lattice thermal conductivity as, low phonon group velocities, short phonon lifetimes, anharmonicity in the lattice vibrations, and significant mean square displacements of K and Au atoms. The large mean square displacements hint at weak bonding and anharmonicity in the lattice vibrations, favoring more phonons scattering. We also find that the vibrations of K-atoms can be related to rattlers, conducive to low lattice thermal conductivity. Our simulations predict a high value, ∼784 μV K−1, of Seebeck coefficient at 700 K on account of the large density of states in the vicinity of Fermi level. Combining our computed lattice thermal conductivity with electrical transport properties, we obtain a high figure of merit, ZT∼ 1.04, at 700 K in K2AuBi.

Enhancing Stability of Surface Au under Oxidizing Conditions through Reduced Bulk Au Content.

Contrary to the common assumption that a higher bulk content of precious metals facilitates the preservation of more surface noble metal by serving as a reservoir for surface enrichment, we demonstrate that a lower bulk content of Au results in a more stable arrangement of Au atoms at the surface of Cu-Au nanoparticles when exposed to an O2 atmosphere. Using ambient pressure X-ray photoelectron spectroscopy, we investigate the surface segregation and oxidation behavior of Cu-Au nanoparticles across various compositions. Our results reveal that in Au-rich nanoparticles exposed to an H2 atmosphere, surface segregation prompts the formation of a continuous Au-enriched shell, which subsequently oxidizes into a complete CuOx shell upon transitioning to an O2 atmosphere. Conversely, in Au-poor nanoparticles during H2 treatment, segregation results in the emergence of Au clusters embedded within the surface layer, persisting upon exposure to O2. This unexpected phenomenon shows that reducing the bulk content of precious metals can enhance the surface stability of noble atoms under oxidizing conditions, as further demonstrated by comparing the catalytic performance of Cu-Au nanoparticles with varying Au bulk contents in CO oxidation.

Formation of Gold Bone Nanorods shape using copper as foreign metal ion

In this study, copper (Cu) is introduced as a foreign metal ion replacing platinum by modifying the recipe of GNBPs and the final structure obtained is gold bone nanorods (GBNRs). The aspect ratio and surface density of GBNRs were investigated by varying the growth time during the growth process from 30 minutes to 5 hours. It was found that the growth solution has been changed from colourless to light blue and violet colour with increasing growth time, indicating the formation of GBNRs. The UV-Vis analysis shows two resonance plasmon peaks for t-SPR and l-SPR at 583 nm and 766 nm with the intensity of 1.433 a.u and 2.236 a.u at the optimum 5 hours growth time. For morphological analysis, it was found that the sample with lower growth time produced gold nanosphere shapes and with increasing time, more GBNRs with large aspect ratios were produced. HR-TEM characterization reveals that bone nanorods are formed due to the influence of Cu foreign metal ions, which cause selective deposition of Au atoms onto {111} facet of gold nanorods, while simultaneously reducing the overgrowth rate of the {110} facet for the edge regions and the {100} facet for the tip regions of the nanorods. In addition, the influence of Cu foreign metal ions on the growth mechanism of Au nanoseeds into nanorods and the shape transformation of nanorods into bone nanorods are also discussed in this work. In conclusion, the GBNRs have been successfully synthesized using SMGM by induced Cu as foreign metal ions.

Unraveling the mechanism of CH3CH2OH dehydrogenation on m-ZrO2(111) surface, Au13 cluster, and Au13 cluster/m-ZrO2(111) surface: A DFT and microkinetic modeling study

The dehydrogenation of CH3CH2OH to produce CH3CHO and H2 is crucial for generating valuable chemicals. This study uses density functional theory (DFT) and microkinetic modeling to elucidate the reaction pathways on the m-ZrO2 (111) surface, Au13 cluster, and Au13 cluster/m-ZrO2(111) surface. Dehydrogenation on both the m-ZrO2(111) surface and Au13 cluster occurs via two key steps. The first step involves the cleavage of the OH bond in CH3CH2OH, forming a CH3CH2O moiety and an OH bond with the lattice oxygen on m-ZrO2 (111) surface or with a low-coordination Au atom in the Au13 cluster, respectively; while the formation of H2 takes place in the second step; however, the results microkinetic modeling render low values for the corresponding rate constants for this reaction path. Although the Au13cluster/m-ZrO2(111) surface introduces an additional step, where the H atom migrates from the m-ZrO2 (111) surface to the Au13 cluster, we shown that the relative energy of the three transition states is similar, the activation barriers are lower, and the rate constants are favorable for the dehydrogenation of CH3CH2OH. These results demonstrate the potential of the Au13 cluster supported on m-ZrO2(111) for efficient and selective CH3CHO and H2 production, providing valuable insights for advanced catalytic system design.

Lattice defects and surface adsorption properties of gold-bearing chalcopyrite: A theoretical study based on DFT

Chalcopyrite (CuFeS2), as one of the carrier minerals of gold, undergoes significant alterations in lattice and surface properties upon doping with gold impurities. These changes markedly influence its separation and purification techniques, especially flotation. Using Density Functional Theory (DFT) based on first-principles, we analyze the influence of gold impurities on the lattice defects and surface properties of chalcopyrite. We developed an adsorption model using prop-2-yn-1-yl diethylcarbamodithioate (PDEC), a sulfur ester collector with an ethynyl group, on gold-infused chalcopyrite to elucidate the adsorption mechanism. Our findings indicate that the Au atom primarily occupies interstitial sites within the chalcopyrite lattice, resulting in an expanded lattice structure. Despite the doping, the lattice remains a p-type semiconductor with increased conductivity, facilitated by Au 6 s orbitals contributing to impurity levels within the conduction band from 2 to 4 eV. Additionally, there is a marked rise in spin-up electrons, with Integrated |Spin Density| results showing greater electron localization in Cu15Fe16S32Au and Cu16Fe16S32Au compared to ideal chalcopyrite crystal (Cu16Fe16S32). The Au atom exhibits maximum stability when adsorbed onto the S-Fe bonds on chalcopyrite surfaces, primarily forming covalent bonds through electron acceptance from Fe 3d orbitals. The presence of gold impurities decreases the collector's adsorption energy on the chalcopyrite (112) surface. However, PDEC exhibits enhanced adsorption performance relative to Al-DECDT and Z-200, primarily due to the chelation between thiocarbonyl and ethynyl groups of PDEC and the gold-bearing chalcopyrite (112) surface. Electron donation from Fe 4p orbitals of surface to the S 3 s and 3p orbitals of collector forms a sigma bond, while the ethynyl group undergoes hybridization with the Au 5d orbitals from −5 to −2.5 eV, fostering stable electron transfer.

Resonance Effects from Substituents on L-Type Ligands Mediate Synthetic Control of Gold Nanocluster Frontier Orbital Energies.

The ligands of metal nanoclusters can be used to control their properties and reactivity, but a framework guiding their use remains elusive. Hammett studies of Au8(PPh3)72+ and Au9(PPh3)83+ nanoclusters with para- and meta-methyl and -methoxy groups indicate that resonance effects, not inductive effects, yield quantitative shifts of the HOMO-LUMO transitions involving orbitals local to the cluster core. Individual ligand exchanges reveal that these shifts are caused by only four of seven ligands, inconsistent with inductive effects. Quantum chemical calculations predict no trend in Au atom charges with respect to Hammett parameter but do predict bond length trends expected for a resonance structure that includes the Au atoms. Computed orbitals show contributions from specific para-OMe oxygen lone pairs to the HOMO, indicating delocalization from the core to specific ligands. These results suggest that resonance structures could be drawn including Au and ligands, guiding efforts to modulate nanocluster electronic structure and energy transfer.

Dynamic Control of Asymmetric Charge Distribution for Electrocatalytic Urea Synthesis.

Constructing dual catalytic sites with charge density differences is an efficient way to promote urea electrosynthesis from parallel and CO2 reduction yet still challenging in static system. Herein, a dynamic system is constructed by precisely controlling the asymmetric charge density distribution in an Au-doped coplanar Cu7 clusters-based 3D frameworkcatalyst (Au@cpCu7CF). In Au@cpCu7CF, the redistributed charge between Au and Cu atoms changed periodically with the application of pulse potentials switching between -0.2 and -0.6 V and greatly facilitated the electrosynthesis of urea. Compared with the static condition of pristine cpCu7CF (FEurea = 5.10%), the FEurea of Au@cpCu7CF under pulsed potentials is up to 55.53%. Theoretical calculations demonstrated that the high potential of -0.6V improved the adsorption of *HNO2 and *NH2 on Au atoms and inhibited the reaction pathways of by-products. While at the low potential of -0.2V, the charge distribution between Au and Cu atomic sites facilitated the thermodynamic C-N coupling step. This work demonstrated the important role of asymmetric charge distribution under dynamic regulation for urea electrosynthesis, providing a new inspiration for precise control of electrocatalysis.

Ultrahigh Single Au Atoms Loaded Porous Aromatic Frameworks for Enhanced Photocatalytic Hydrogen Evolution.

Supported single-atom catalysts (SACs) are promising in heterogeneous catalysis because of their atom economy, unusual transformations, and mechanistic clarity. The metal SAs loading, however, limits the catalytic efficiency. Herein, an in situ pre-metallated monomer-based preparation strategy is shown to achieve ultrahigh Au SAs loading in catalyst formations. The polymerization of single-atom loaded monomers yield a new porous aromatic framework (PAF-164) with Au SAs loading up to a record high 45.3 wt.%. SACs of Au-PAFs exhibit excellent photocatalytic activity in hydrogen (H2) evolution, and the H2 evolution rate of Au100%-SAs-PAF-164 can reach 4.82mmol g-1 h-1 with great recyclability.

CO Oxidation at Low Temperatures over the Au Cluster Supported on Crystalline Silicotitanate.

Crystalline silicotitanate (CST) with a sitinakite structure has attracted considerable attention as an ion exchanger because of its anionic surface owing to SiO4 tetrahedral and TiO6 octahedral linked structures. In particular, the anionic surface of CST is advantageous in immobilizing single Au atoms derived from a cationic precursor such as Au(en)2Cl3 (en = ethylenediamine). In this study, a Au/CST catalyst was prepared and evaluated for CO oxidation. The transmission electron microscopy and X-ray photoelectron spectroscopy results suggest that Au single atoms and clusters (Auδ+, 0 < δ < 1) were supported on Na+-CST particles. The 1.0 wt % Au/CST catalyst yielded high catalytic activity for CO oxidation, where 50% CO oxidation was achieved at a low temperature of -13 °C. In the low-temperature region (from -84 to 20 °C), CO oxidation over Au/CST may progress through the well-known Langmuir-Hinshelwood mechanism. Conversely, the experimental results of CO oxidation without O2 confirmed that the reaction proceeded according to the Au-assisted Mars-van Krevelen mechanism using the lattice oxygens of the CST particles at temperatures above 20 °C. Therefore, this work contributes to the design of highly dispersed single-atom or cluster catalysts using the anionic surface of the microporous CST.

Alkali Metal Cations Induce Structural Evolution on Au(111) During Cathodic Polarization.

The activity of the electrocatalytic CO2 reduction reaction (CO2RR) is substantially affected by alkali metal cations (AM+) in electrolytes, yet the underlying mechanism is still controversial. Here, we employed electrochemical scanning tunneling microscopy and in situ observed Au(111) surface roughening in AM+ electrolytes during cathodic polarization. The roughened surface is highly active for catalyzing the CO2RR due to the formation of surface low-coordinated Au atoms. The critical potential for surface roughening follows the order Cs+ > Rb+ > K+ > Na+ > Li+, and the surface proportion of roughened area decreases in the order of Cs+ > Rb+ > K+ > Na+ > Li+. Electrochemical CO2RR measurements demonstrate that the catalytic activity strongly correlates with the surface roughness. Furthermore, we found that AM+ is critical for surface roughening to occur. The results unveil the unrecognized effect of AM+ on the surface structural evolution and elucidate that the AM+-induced formation of surface high-activity sites contributes to the enhanced CO2RR in large AM+ electrolytes.

Synthesis of a Gold–Silver Alloy Nanocluster within a Ring‐Shaped Polyoxometalate and Its Photocatalytic Property

AbstractAlloying is an effective method for modulating metal nanoclusters to enrich their structural diversity and physicochemical properties. Recent investigations have demonstrated that polyoxometalates (POMs) can act as effective multidentate ligands for silver (Ag) nanoclusters to endow them with synergistic properties, reactivity, catalytic properties, and stability. However, the application of POMs as ligands has been confined predominantly to monometallic nanoclusters. Herein, we report a synthetic method for fabricating surface‐exposed gold (Au)−Ag alloy nanoclusters within a ring‐shaped POM ([P8W48O184]40−). Reacting an Ag nanocluster stabilized by the ring‐shaped POM with Au ions (Au+) was found to substitute several Ag atoms at the core of the nanocluster with Au atoms. The resultant {Au8Ag26} alloy nanocluster demonstrated superior photocatalytic activity and stability compared to the pristine Ag nanocluster in the aerobic oxidation of α‐terpinene under visible‐light irradiation. These findings provide fundamental insights into the formation and catalytic properties of POM‐stabilized alloy nanoclusters and advance exploration into the synthesis and applications of diverse metal nanoclusters.

Synthesis of a Gold-Silver Alloy Nanocluster within a Ring-Shaped Polyoxometalate and Its Photocatalytic Property.

Alloying is an effective method for modulating metal nanoclusters to enrich their structural diversity and physicochemical properties. Recent investigations have demonstrated that polyoxometalates (POMs) can act as effective multidentate ligands for silver (Ag) nanoclusters to endow them with synergistic properties, reactivity, catalytic properties, and stability. However, the application of POMs as ligands has been confined predominantly to monometallic nanoclusters. Herein, we report a synthetic method for fabricating surface-exposed gold (Au)-Ag alloy nanoclusters within a ring-shaped POM ([P8W48O184]40-). Reacting an Ag nanocluster stabilized by the ring-shaped POM with Au ions (Au+) was found to substitute several Ag atoms at the core of the nanocluster with Au atoms. The resultant {Au8Ag26} alloy nanocluster demonstrated superior photocatalytic activity and stability compared to the pristine Ag nanocluster in the aerobic oxidation of α-terpinene under visible-light irradiation. These findings provide fundamental insights into the formation and catalytic properties of POM-stabilized alloy nanoclusters and advance exploration into the synthesis and applications of diverse metal nanoclusters.

DFT Modeling of Polyethylene Chains Cross-linked by Selected ns1 and ns2 Metal Atoms.

We analyze the structures, stabilities, and thermochemical properties of polyethylene (PE) oligomer chains cross-linked by metal (M) atoms through C-M-C bonds. Representative PEn-Mm-PEn complexes contain between 7 and 15 carbon atoms in each oligomer and one to three Li, Be, Mg, Zn, Ag, or Au cross-linking metal elements. PEn-Mm-PEn complexes are quasiplanar with nearly parallel PE chains. Their stability is determined by covalent C-M-C bonds accompanied by noncovalent dispersion interactions between PEn chains. Using the CAM-B3LYP+D3BJ+ABC functional, the binding energies of PE15-M-PE15 with respect to two PE15 radicals and metal fragments are -225, -230, -322, -551, -289, and -303 kJ/mol for Li, Ag, Au, Be, Mg, and Zn atoms, respectively. Entropy contributions (109 to 121 kJ/mol at 298.15 K) destabilize all complexes significantly. With two cross-linking metal elements in PE15-M2-PE15 complexes, binding energies are about double. Complexes with several open-shell Li, Ag, or Au doublet atoms have spins located on separated C-M-C bonds. High-spin PE15-Mm1-PE15-Mm2-PE15 complexes of three PE oligomers cross-linked by up to five doublet metal atoms create parallel PE tubes, which are suggested as elementary cells for modeling magnetic polymer tubes.

Plasmonic‐Promoted Interatomic Hot Carriers Regulation Enhanced Electrocatalytic Nitrogen Reduction Reaction

Utilizing hot carriers for efficient plasmonic‐mediated chemical reactions (PMCRs) to convert solar energy into secondary energy is one of the most feasible solutions to the global environmental and energy crisis. Finding a plasmonic heterogeneous nanostructure with a more efficient and reasonable hot carrier transport path without affecting the intrinsic plasmonic properties is still a major challenge that urgently needs to be solved in this field. Herein, the mechanism by which plasmonic‐promoted interatomic hot electron redistribution on the surface of Au3Cu alloy nanoparticles promotes the electrocatalytic nitrogen reduction reaction (ENRR) is successfully clarified. The localized surface plasmon resonance (LSPR) effect can boost the transfer of plasmonic hot electrons from Au atoms to Cu atoms, trigger the interatomic electron regulation of Au3Cu alloy nanoparticles, enhance the desorption of ammonia molecules, and increase the ammonia yield by approximately 93.9%. This work provides an important reference for rationally designing and utilizing the LSPR effect to efficiently regulate the distribution and mechanism of plasmonic hot carriers on the surface of heterogeneous alloy nanostructures.

Plasmon-Promoted Interatomic Hot Carriers Regulation Enhanced Electrocatalytic Nitrogen Reduction Reaction.

Utilizing hot carriers for efficient plasmon-mediated chemical reactions (PMCRs) to convert solar energy into secondary energy is one of the most feasible solutions to the global environmental and energy crisis. Finding a plasmonic heterogeneous nanostructure with a more efficient and reasonable hot carrier transport path without affecting the intrinsic plasmonic properties is still a major challenge that urgently needs to be solved in this field. Herein, the mechanism by which plasmon-promoted interatomic hot electron redistribution on the surface of Au3Cu alloy nanoparticles promotes the electrocatalytic nitrogen reduction reaction (ENRR) is successfully clarified. The localized surface plasmon resonance (LSPR) effect can boost the transfer of plasmon hot electrons from Au atoms to Cu atoms, trigger the interatomic electron regulation of Au3Cu alloy nanoparticles, enhance the desorption of ammonia molecules, and increase the ammonia yield by approximately 93.9 %. This work provides an important reference for rationally designing and utilizing the LSPR effect to efficiently regulate the distribution and mechanism of plasmon hot carriers on the surface of heterogeneous alloy nanostructures.