Cu-Au Alloys Research Articles

Enhanced and stable gas sensing performance towards NH3 with AuCu alloy nanoparticles modification over SnO2

Enhanced and stable gas sensing performance towards NH3 with AuCu alloy nanoparticles modification over SnO2

Boosting the Photocatalysis of Plasmonic Au-Cu Nanocatalyst by AuCu-TiO2 Interface Derived from O2 Plasma Treatment.

Plasmonic gold (Au) and Au-based nanocatalysts have received significant attention over the past few decades due to their unique visible light (VL) photocatalytic features for a wide variety of chemical reactions in the fields of environmental protection. However, improving their VL photocatalytic activity via a rational design is prevalently regarded as a grand challenge. Herein we boosted the VL photocatalysis of the TiO2-supported Au-Cu nanocatalyst by applying O2 plasma to treat this bimetallic plasmonic nanocatalyst. We found that O2 plasma treatment led to a strong interaction between the Au and Cu species compared with conventional calcination treatment. This interaction controlled the size of plasmonic metallic nanoparticles and also contributed to the construction of AuCu-TiO2 interfacial sites by forming AuCu alloy nanoparticles, which, thus, enabled the plasmonic Au-Cu nanocatalyst to reduce the Schottky barrier height and create numbers of highly active interfacial sites. The catalyst's characterizations and density functional theory (DFT) calculations demonstrated that boosted VL photocatalytic activity over O2 plasma treated Au-Cu/TiO2 nanocatalyst arose from the favorable transfer of hot electrons and a low barrier for the reaction between CO and O with the construction of large numbers of AuCu-TiO2 interfacial sites. This work provides an efficient approach for the rational design and development of highly active plasmonic Au and Au-based nanocatalysts and deepens our understanding of their role in VL photocatalytic reactions.

Quantifying the optical and thermoplasmonic properties of some bimetallic alloy nanospheres

The bimetallic alloy NPs are ideal objects for a variety of applications like catalysis, nanofluidics, thermo-voltaic and bio-imaging due to their peculiar and adaptable optical response in UV–visible-NIR region of optical spectra. The heating effect of bimetallic alloys involves surface plasmon resonance (SPR) and takes place when the material is illuminated by light. Instead of pure and alloy NPs of Au & Ag, the opto-thermal properties of Au-Cu, Au-Al, Ag-Cu and Ag-Al bimetallic alloy nanospheres for their different compositions with a size radius of 10 nm to 50 nm immersed in water (n = 1.33) using the Mie theory approach are investigated theoretically. In order to determine the heat generation and the temperature distribution by plasmonic nanoparticles in the host medium (water in this study) we have solved the heat transfer equation analytically for steady-state conditions. The great utility of these bimetallic alloy nanoparticles for thermoplasmonic investigation is accompanied with a large extent of SPR tunability which is rarely found in their pure monometallic counterpart. The SPR of Aux-Cu1-x (214 nm to 548 nm), Aux-Al1-x (213 nm to 493 nm), Agx-Cu1-x (214 nm to 539 nm), and Agx-Al1-x (214 nm to 381 nm) bimetallic alloys with compositions of x = 0.25,0.50 and 0.75 have been observed for different size of the nanospheres. Thus, we anticipate that the results of this work will evoke the curiosity of researchers towards the use of bimetallic alloys in thermoplasmonic applications.

Radioluminescent Cu-Au Metal Nanoclusters: Synthesis and Self-Assembly for Efficient X-ray Scintillation and Imaging.

Zero-dimensional (0D) scintillation materials have drawn tremendous attention due to their inherent advantages in the fabrication of flexible high-energy radiation scintillation screens by solution processes. Although considerable progress has been made in the development of 0D scintillators, such as the current leading lead-halide perovskite nanocrystals and quantum dots, challenges still persist, including potential issues with self-absorption, air stability, and eco-friendliness. Here, we present a strategy to overcome those limitations by synthesis and self-assembly of a new class of scintillators based on metal nanoclusters. We demonstrate the gram-scale synthesis of an atomically precise nanocluster with a Cu-Au alloy core exhibiting high phosphorescence quantum yield, aggregation-induced emission enhancement (AIEE) behavior, and intense radioluminescence. By controlling solvent interactions, the AIEE-active nanoclusters were self-assembled into submicron spherical superparticles in solution, which we exploited as a novel building block for flexible particle-deposited scintillation films with high-resolution X-ray imaging performance. This work reveals metal nanoclusters and their self-assembled superstructures as a promising class of scintillators for practical applications in high-energy radiation detection and imaging.

Accurate prediction of chemical short-range order and its effect on thermodynamic, structural, and electronic properties of disordered alloys: Exemplified in Cu3Au

Electronic-structure methods based on density-functional theory (DFT) were used to directly quantify the effect of chemical short-range order (SRO) on thermodynamic, structural, and electronic properties of archetypal face-centered-cubic (fcc) Cu3Au alloy. We show that SRO can be tuned to alter bonding and lattice dynamics (i.e., phonons) and detail how these properties are changed with SRO. Thermodynamically favorable SRO improves phase stability of Cu3Au from − 0.0343 eV-atom−1 to −0.0682 eV-atom−1. We use DFT-based linear-response theory to predict SRO and its electronic origin, and accurately estimate the transition temperature, ordering instability (L12), and Warren-Cowley SRO parameters, observed in experiments. The accurate prediction of real-space SRO gives an edge over computationally and resource intensive approches such as Monte-Carlo methods or experiments, which will enable large-scale molecular dynamic simulations by providing supercells with optimized SRO. We also analyze phonon dispersion and estimate the vibrational entropy changes in Cu3Au (from 9kB at 300–6kB at 100 K). We establish from SRO analysis that exclusion of chemical interactions may lead to a skewed view of true properties in chemically complex alloys. The first-principles methods described here are applicable to any arbitrary complex solid-solution alloys, including multi-principal-element alloys, so hold promise for designing technologically useful materials.

Photoinduced deposition of AuCu cocatalyst and polyaniline conducting layer on graphitic-C3N4 for enhanced CO2 photoreduction

Photocatalytic CO2 conversion into solar fuel is of great significance for addressing energy crisis and climate change, but this process is generally hampered by insufficient electron deliverability and sluggish reaction kinetics. Herein, polyaniline (PANI) conducting layer and AuCu alloy cocatalyst are successively deposited on graphitic carbon nitride (g-C3N4) nanoflakes via a two-step photoinduced process, to fabricate an AuCu/PANI/g-C3N4 heterostructure photocatalyst. The presence of PANI layer improves electron deliverability and CO2 adsorption capacity of photocatalyst. The AuCu cocatalyst affords efficient active sites for accelerating the reaction kinetics of CO2 photoreduction, and the surface plasmon resonance (SPR) of Au further enhances light utilization and charge separation. Benefiting from these merits, the AuCu/PANI/g-C3N4 photocatalyst exhibits a superior performance toward CO2 reduction with 100% CO selectivity, affording a CO production rate of 9.2 μmol·gcat−1·h−1 under simulated sunlight, which is 1.3 times that from AuCu/g-C3N4 and 2.3 times that from PANI/g-C3N4, respectively. The photocatalytic CO2 reduction mechanism of AuCu/PANI/g-C3N4 catalyst is investigated by a series of control experiments and in-situ infrared spectroscopy. This study demonstrates a rational construction of heterogeneous photocatalysts and highlights the synergistic effect of multiple components in enhancing CO2 photoreduction.

Size Growth of Au4Cu4: From Increased Nucleation to Surface Capping.

The size conversion of atomically precise metal nanoclusters is fundamental for elucidating structure-property correlations. In this study, copper salt (CuCl)-induced size growth from [Au4Cu4(Dppm)2(SAdm)5]+ (abbreviated as [Au4Cu4S5]+) to [Au4Cu6(Dppm)2(SAdm)4Cl3]+ (abbreviated as [Au4Cu6S4Cl3]+) (SAdmH = 1-adamantane mercaptan, Dppm = bis-(diphenylphosphino)methane) was investigated via experiments and density functional theory calculations. The [Au4Cu4S5]+ adopts a defective pentagonal bipyramid core structure with surface cavities, which could be easily filled with the sterically less hindered CuCl and CuSCy (i.e., core growth) (HSCy = cyclohexanethiol) but not the bulky CuSAdm. As long as the Au4Cu5 framework is formed, ligand exchange or size growth occurs easily. However, owing to the compact pentagonal bipyramid core structure, the latter growth mode occurs only for the surface-capped [Au4Cu6(Dppm)2(SAdm)4Cl3]+ structure (i.e., surface-capped size growth). A preliminary mechanistic study with density functional theory (DFT) calculations indicated that the overall conversion occurred via CuCl addition, core tautomerization, Cl migration, the second [CuCl] addition, and [CuCl]-[CuSR] exchange steps. And the [Au4Cu6(Dppm)2(SAdm)4Cl3]+ alloy nanocluster exhibits aggregation-induced emission (AIE) with an absolute luminescence quantum yield of 18.01% in the solid state. This work sheds light on the structural transformation of Au-Cu alloy nanoclusters induced by Cu(I) and contributes to the knowledge base of metal-ion-induced size conversion of metal nanoclusters.

Molecular dynamics study on the structural properties and phase transformation of Cu-Au nanoparticles

The electroreduction of CO2 to carbon-containing products carries considerable significance. Cu-Au alloys have been considered as potential bimetallic catalysts recently. However, the current theoretical study of obtaining Cu-Au alloys that could enhance the catalytic activity is insufficiently thorough. Herein, the structural properties and phase transition rules of Cu-Au nanoparticles are investigated utilizing molecular dynamics. The results indicate that the percentage of disordered atoms in Cu-Au nanoparticles decreases and the melting temperature increases with the growth of particle size. Moreover, the coordination number decreases with increasing radial distance. Cu-Au nanoparticles are coexisting in crystalline and amorphous states during melting. The structural properties of Cu-Au catalysts could be regulated by the phase transition rules, which provided a theoretical basis for the modification of surface activity.

AuCu decorated MXene/RGO aerogels towards wearable thermal management and pressure sensing applications

MXene based aerogels with efficient thermal insulation, excellent electrical conductivity, reversible compressibility, and high durability hold great potential for various applications, ranging from wearable electronics to multifunctional scaffolds. How to balance various performance to adapt to more application scenarios is an urgent problem to be solved. In the present work, honeycomb AuCu alloy nanoparticles decorated Ti3C2Tx MXene/RGO aerogels (MXene/RGO/AuCu NPs aerogels) were prepared by a simple reduction and directional freeze-drying method. The optimized MXene/RGO/AuCu NPs aerogels have low density (0.023 g/cm3), flame retardant, robust mechanical properties (longitudinal and transverse compressive modulus of 450.9 kPa and 79.9 kPa at 90% strain, respectively) and 80% compressive elasticity. The deformable porous structure enables it to respond to pressure, which has been proved to be applied to pulse and human respiration monitoring. The ordered pore structure and the LSPR effect of MXene and AuCu particles make aerogels have heat resistance, flame retardancy, good electrothermal (can rise to 245.2 °C in 6 s at 7 V drive voltage) and photothermal properties (109 °C in 10 s at 1sun sunlight intensity). The excellent thermal management capability and pressure sensing characteristics make it a prospect application in wearable flexible heaters and artificial skin.

Structurally Flexible Au-Cu Alloy Nanoclusters Enabling Efficient Triplet Sensitization and Photon Upconversion.

Ligand-protected noble-metal nanoclusters exhibit an innately triplet nature and have been recently recognized as emerging platforms for triplet sensitizers of photon upconversion (UC) via triplet-triplet annihilation. Herein, we report that a structurally flexible Au-Cu alloy nanocluster, [Au4Cu4(S-Adm)5(DPPM)2]+ (Au4Cu4; S-Adm = 1-adamantanethiolate, DPPM = bis(diphenylphosphino)methane), exhibited favorable sensitizer properties and superior UC performance. Contrary to the structurally rigid Au2Cu6(S-Adm)6(TPP)2 (Au2Cu6, TPP = triphenylphosphine), Au4Cu4 exhibited significantly better sensitizer characteristics, such as a near-unity quantum yield for intersystem crossing (ISC), long triplet lifetime (ca. 8 μs), and efficient triplet energy transfer (TET). The efficient ISC of Au4Cu4 was attributed to the practically negligible activation barriers during the ISC process, which was caused by the spin-orbit interaction between the two isoenergetic isomers predicted by theoretical calculations. A series of aromatic molecules with different triplet energies were used as acceptors to reveal the driving force dependence of the TET rate constant (kTET). This dependency was analyzed to evaluate the triplet energy and sensitization ability of the alloy nanoclusters. The results showed that the maximum value of kTET for Au4Cu4 was seven times larger than that for Au2Cu6, which presumably reflects the structural/electronic fluctuations of Au4Cu4 during the triplet state residence. The combination of the Au4Cu4 sensitizer and the 9,10-diphenylanthracene (DPA) annihilator/emitter achieved UC with internal quantum yields of 14% (out of 50% maximum) and extremely low threshold intensities (2-26 mWcm-2). This performance far exceeds that of Au2Cu6 and is also outstanding among the organic-inorganic hybrid nanomaterials reported so far.

Theoretical calculation and experimental investigation on vacuum gasification separation of Ag-Cu-Au ternary alloy

In this study, an innovative method for vacuum gasification separation of Ag-Cu-Au alloy was proposed. The saturated vapor pressure of each component is calculated theoretically, and the activities of Au-Cu and Ag-Cu-Au alloys are calculated by molecular interaction volume model (MIVM). The results show that the activities of Au-Cu alloy calculated by MIVM is accurate and reliable. Based on activity prediction, the separation coefficients of Au-Cu alloy were calculated. The results show that the separation coefficients of Au-Cu alloy are between 0.0037 ∼ 0.6626 in the temperature range of 1337–1773 K. Subsequently, the vapor-liquid equilibrium composition and vapor-liquid equilibrium phase diagram of Au-Cu and Ag-Cu-Au alloys were calculated, and the vapor-liquid equilibrium measurement experiments of Ag-Cu-Au alloy were carried out. The results show that vacuum gasification is challenging to realize the separation of Au-Cu alloy. During the vacuum gasification separation process of Ag-Cu-Au alloy, silver volatilizes into the vapor phase. When the pressure is 10 Pa and the mole fractions of silver, copper and gold in the liquid phase are 0.2, 0.1 and 0.7, respectively, the equilibrium temperature is 1545.5 K, and the mole fractions of silver, copper and gold in the vapor phase are 0.994, 0.002 and 0.004 respectively. The corresponding experimentally determined mole fractions of silver, copper, and gold in the vapor phase were 0.9666, 0.0333, and 5.89 × 10−5, respectively. In addition, the distribution and occurrence state of each element in the vacuum separation process of Ag-Cu-Au alloy were determined by EPMA.

Branched CuxAuy nanoalloy with controllable atomic ratios and "clean surface": Synthesis and their superior performances in hydrogen evolution reaction and biosensors

Narrow detection range and restricted durability of electrocatalysis are the two challenges for biosensors and hydrogen generation. This work provided a one-pot synthesis of branched CuxAuy nano-alloy with controllable atomic ratio and “clean surface” by a mild co-reduction. Different from conventional method that applied an elevated temperature or pressure, the atomic ratio of CuxAuy alloy was tailored by controlling kinetics parameters. And the no surfactant process resulted in a "clean surface". The “clean surface” coupled with an optimal atomic ratio enabled Cu38Au62 alloy a superior biosensor performance. As applied in nitrite detection, the sensor by surface cleaned Cu38Au62 alloy could achieve the wide detection range up to 125.0 mM. On the contrary, sensor performance for the CuAu alloy by surfactant-assisted was negligible. It is suggested that an optimal atomic ratio for CuxAuy would not only rationalize the cost but also be beneficial to their biosensor performance. In the glucose detection, sensitivity for sensor by Cu38Au62 alloy is 718.43 µA/mM·cm2 from 0 to 150 mM (by linear sweep voltammetry), which is much superior to that by other CuxAuy nano-alloy. The constructed glucose sensor was further applied to detect sugar content for coca-cola. The synergistic effect of Cu and Au atoms could also accelerate the H2 deprivation. And the volcano plots for overpotential by CuxAuy alloy were also summarized. In the hydrogen evolution reaction (HER) process, it is verified that the reconstruction of CuxAuy alloy surface would not only overcome the activity degradation but bring out a reduced overpotential.

A comparative study of Cu-Au, Ag-Au and Ag-Cu alloys: A pseudopotential approach

Using the pseudopotential approach, we have calculated the mechanical characteristics of the alloys Cu-Au, Ag-Au, and Ag-Cu. We have employed pseudopotentials due to Pandya et al. (Physica B, 2001;307:138–149) and Bhatia et al. (Philos. Mag., 2021;101(13): 1602–1618) to calculate PDC (Phonon dispersion curves), P-DoS (Phonon density of states), WT (Debye-Waller factor), u¯2 (mean square displacement), heat capacity (CP), elastic constants (C11, C12 and C44), bulk modulus (B) and anisotropic factor (A). In the absence of experimental research, theoretical findings of PDC for alloys AgAu3 and AgCu3 (excluding CuAu3) are provided for the first time, which may be used to estimate the comprehensive physical characteristics. Our elastic constants findings agree with existing experimental results. These pseudopotentials have been found successfully for the study of solid as well as liquid metal properties.

A theoretical study of the improved CO oxidation on WC supported Au monolayer by Cu doping

Metal monolayer supported on tungsten carbides have received considerable attention in the field of catalysis, while the adsorption properties of reactants need to be optimized to improve the catalytic activity further. Alloy monolayers on tungsten carbides can deliver different geometric and electronic characters from pure metal layers, owing to the change in local environments. Herein, using the first-principles calculations, the CO oxidation processes on the supported CuAu alloy monolayer on tungsten carbide are systematically investigated and compared with that on pure metal monolayers. It is found that introducing Cu dopant in Au monolayer will elevate the d-band center of the formed alloy monolayer and thus enhancing the adsorption of reactants around the Cu atom, which is caused by the charge redistribution. Especially, the unbalanced interaction strength between Cu-O and Au-O promotes the rotation and migration of oxygen atom to interact with the C atom of CO, which lowers the energy barriers for the formation and dissociation of OOCO intermediate. The oxidation of CO by an atomic O with the largest energy barrier of 0.27 eV along the Langmuir-Hinshelwood pathway is identified as the rate determining step, which is superior or comparable to the reported CO oxidation catalysts. The significance of alloy monolayer on tungsten carbides are further highlighted by comparing the adsorption energy and reaction barrier of rate-limiting step on the pure metal monolayers. This work is insightful for the rational design of highly efficient catalysts based on alloy systems.

Schottky construction of bimetallic Au-Cu alloy@TiO2 hollow nanoboxes embedded optical switch for enhancing photocatalytic and selective adsorption activities via one-pot deposition-precipitation strategy

One-pot soft integration strategy based on wet chemistry via a simple in situ deposition-precipitation approach has been developed to fabricate series of bimetallic Au-Cu alloy@TiO2 hollow nanoboxes (THB) embedded optical switch. The bimetallic Au-Cu alloys were embedded into the nanodevice through Schottky junctions. This embedded optical switch could exhibit excellent photocatalytic performance. Under simulated sunlight irradiation, Au-Cu4:3 @THB nanodevice exhibited the photodegradation rate of RhB was of 99.4 % in 150 min, which was 3.0 times higher than that of THB. The oxidation rate of NO reached 27.0 %, 2.3 times that of THB. The enhanced photocatalytic activity could mainly be attributed to Au-Cu alloy SPR effects; the photoreactivity of the nanodevice was greatly improved after modification with bimetallic Au-Cu. Under dark conditions, the RhB adsorption rate of bimetallic Au-Cu4:3 @THB nanodevice reached 98.6 %, which was 6.1 times higher than that of THB. As the adsorption effect test of mixed dyes (MB/MO and RhB/MO), after 5 h of adsorption, the adsorption capacity of cationic dyes was 3.1 times that of anionic dyes, it was concluded that the bimetallic Au-Cu4:3 @THB optical switch had an excellent selective adsorption effect. This was due to the large surface area and mesoporous structure of the adsorbent, good electron transport structure, and the formation of a galvanic cell after adding dyes. This research provides a promising catalytic material with optical switch for environmental restoration and protection. It has broad application prospects in photocatalytic degradation, photocatalytic oxidation and adsorption of organic pollutants.

Promoting electrochemical nitrogen fixation by nanoporous AuCu alloys.

Electrochemical nitrogen fixation provides a sustainable alternative to the Haber-Bosch technique. Herein, nanoporous AuCu alloys are fabricated with more active sites and accessible channels, which promote N2 absorbability and activation. Our catalyst displays superior efficiency of 45.7%, ammonia yield of 25.7 μg h-1 cm-2 and selectivity of 98%, overcoming solid Au and Cu nanoparticles.

Self-Diffusion Coefficients of Components in Liquid Binary Alloys of Noble Metals

An accurate determination of transport coefficients in liquids, such as diffusivity, is crucial for studying fundamental chemical processes, for constructing and verifying model theories of liquid, and for the optimization of technological processes. However, a reliable experimental determination of the diffusivity is a difficult and sometimes nearly impossible task. In this regard, the development of model theories that allow calculating characteristics of atomic transport is of special interest. Here, the concentration dependencies of the self-diffusion coefficients of the components in Cu-Ag, Cu-Au, and Ag-Au liquid alloys at T = 1423 K and T = 1573 K are calculated in the framework of the linear trajectory approximation in conjunction with the square-well model and the semi-analytical representation of the mean spherical approximation. We reveal that peculiarities in the behavior of the obtained dependencies are related to the peculiarities of the phase diagrams of the alloys under consideration. Additionally, we verify our calculation method on Al80-Cu20 and Al80-Au20 liquid alloys. The results obtained are in good agreement with available experimental and molecular-dynamic simulation data. In the cases when the experimental information is not available, the presented results can be considered as predictive to estimate the quantities under consideration approximately.

First-Principles Calculations of Crystallographic and Electronic Structural Properties of Au-Cu Alloys

In this research, we have explored the effect of Au:Cu ratio on the crystallographic and electronic structural properties, formation energies, and radial distribution function (RDF) of Au-Cu alloy materials via density functional calculations. The results show that Au-Cu alloy can be formed in any Au:Cu ratio from 3:1 to 1:3 with a similar possibility. The results also reveal that the lattice constants of both Au and Cu are affected by the LDA-PWC pseudo-field, which is in full agreement with the experimental findings. An increase in the concentration of Cu impurity in Au results in a decrement not only in the lattice constants of the crystal system but also in the total energy of the system (Etot). However, an enhancement in the electron density is determined by increasing Cu impurity concentration in Au. The RDF results confirm the contraction of lattice constants and a structural change in Au-Cu from cubic to tetrahedral is found when the Au:Cu ratio is equal to 1:1. These findings revealed in this work are expected to contribute to future studies on electronic materials.

Synergistic Effect in Plasmonic CuAu Alloys as Co-Catalyst on SnIn4S8 for Boosted Solar-Driven CO2 Reduction

The photoreduction of CO2 to chemical fuels represents a promising technology to mitigate the current energy dilemma and global warming problems. Unfortunately, the original photocatalysts suffer from many side reactions and a poor CO2 conversion efficiency. The rational combination of active co-catalyst with pristine photocatalysts for promoting the adsorption and activation of CO2 is of vital importance to tackle this grand challenge. Herein, we rationally designed a SnIn4S8 nanosheet photocatalyst simultaneously equipped with CuAu alloys. The experimental results proved that the CuAu alloy can trap the electrons and enhance the separation and transport efficiency of the photogenerated carrier in the photocatalyst, alleviating the kinetical difficulty of the charge transfer process because of the preferable localized surface plasmon resonance (LSPR). Furthermore, the CuAu alloy works as the synergistic site to increase the CO2 adsorption and activation capacity. The optimized CuAu-SnIn4S8 photocatalyst exhibited a superior performance with CO generation rates of 27.87 μmol g−1 h−1 and CH4 of 7.21 μmol g−1 h−1, which are about 7.6 and 2.5 folds compared with SnIn4S8. This work highlights the critical role of alloy cocatalysts in boosting a CO2 activation and an efficient CO2 reduction, thus contributing to the development of more outstanding photocatalytic systems.

Oxidic structures on copper-gold alloy nanofacets

Bimetallic alloy catalysts often display superior performance to their monometallic counterparts in numerous chemical reactions, whose reactivity and selectivity primarily depend on their surface structures and chemical compositions under reaction environments. Predicting the structure and composition of alloy surfaces under reaction conditions is still challenging. In this work, using density-functional theory with ab initio thermodynamics, we examine the surface structures of the Cu-Au alloy system under different preparation and oxidative environments. We analyze the stability of thin copper oxide layers on various substrates, ranging from clean Au(111) to Au3Cu and their mixtures, and Cu overlayer structures. Our results show that the stability of the oxide layer structures strongly depend on the atomic configurations of the substrate. We also explore the possibility of using computational surface characterization methods to capture the atomic configurations and electronic structure of different interfacial regions of these substrates. Our electronic structure analysis demonstrates that controlling the concentration of surface Cu allows one to fine tune the surface electronic structure, and modulating the growth conditions to express the desired surface oxide phase may achieve the same effect. By providing an atomic-scale account, this study aims to capture the atomic configurations and electronic structure of different interfacial regions of these complex oxidic Cu/Au nanoalloys for selective oxidation reactions.