Doped Alloys Research Articles

Ultralow magnetic susceptibility in pure and Fe(Bi)-doped Au-Pt alloys improved by structural strain regulation

Designing and manufacturing multi-component alloy samples with ultralow magnetic susceptibilityχ(<10-6cm3mol-1) is crucial for producing high-quality test masses to successfully detect gravitational wave in the LISA and TianQin projects. Previous research has idenfified AuPt alloys as a potential candidate for test masses, capable of achieving ultralow magnetic susceptibility that meets the requirements from both theoretical and experimental perspectives. In this study, we discover that the structural strain regulation (i.e. tensile and stress) can effectively optimize and further reduce the ultralow magnetic susceptibility of AuPt allpys, while fully understanding their underlying physical mechanisms. More importantly, even when doped with trace elements such as Fe or Bi impurity, strain regulation can still effectively reduce the magnetic susceptibility of the doped AuPt alloy to the desired range. Our theoretical calculations also reveal that, when the strain ratioηis controlled within in a relatively small range (<2.0%), the regulaton effect on the ultralow magnetic susceptibilities of pure or doped-AuPt alloys remains significant. This property is beneficial for achieving ultralow or even near-zero magnetic susceptibility in real AuPt alloy samples.

Corrosion and wear mechanisms of rare earth (Gd, Sc, Y)-doped Zr-based amorphous alloys

Rare-earth elements have been utilized in the design and development of new amorphous alloys to improve the corrosion and wear resistance of Zr-based amorphous alloys. In this study, a rare-earth doped Zr-based amorphous alloy (Zr-BMG(RE)) was prepared by the copper mold casting method, which was investigated by corrosion and wear experiments. The results show that Zr-BMG(RE) has a completely amorphous structure, and the doping of rare earths Gd and Y raises the crystallization transition temperature of the amorphous. The addition of rare earth elements Gd and Sc increases the microhardness of Zr-based amorphous alloys, while rare earth element Y causes a slight decrease in microhardness. Gd and Sc will make Zr-based amorphous materials corrosion current density increases, the material pitting and localized corrosion, acid corrosion resistance is reduced. Y doping improves the self-corrosion potential of Zr-based amorphous alloys, reduces the corrosion current density, the surface passivation film is the densest, and the degree of charge transfer on the metal surface is the most difficult, Zr-BMG(Y) has a better corrosion resistance compared with other alloy materials. Zr-BMG(Gd) has the smallest friction rate (1.72 × 10−7mm3N−1mm−1), and the wear rates of the rare earth doped Zr-based amorphous alloys are all smaller than that of Zr-BMG, and the main loss mechanism of Zr-based amorphous alloys is the interaction of adhesive wear, abrasive wear, oxidative wear and fatigue wear. The mechanism of corrosion and wear resistance of rare earth to Zr-based amorphous alloys is discussed, which provides a new idea for the design of amorphous alloys.

Insight into Carrier and Phonon Transports of PbSnS2 Crystals.

The simultaneous optimization of n-type and p-type thermoelectric materials is advantageous to the practical application of the device. As an emerging thermoelectric material, PbSnS2 exhibits highly competitive thermoelectric properties due to its unique carrier and phonon transport characteristics. To promote the utilization of this low-cost thermoelectric material, p-type PbSnS2 crystals are synthesized and optimized through Na doping and Se alloying. The resulting thermoelectric transport properties differ significantly from those reported for n-type crystals, prompting us to compare and analyze both n-type (Cl-doped) and p-type (Na-doped) PbSnS2 crystals from various perspectives. Cl doping is subject to weaker "Fermi pinning" and lower impurity ionization energy compared with Na doping, leading to higher doping efficiency. The different optimal performance directions in n-type and p-type crystals can be attributed to the distinct charge density distributions near the conduction band minimum (CBM) and the valence band maximum (VBM). Additionally, both n-type and p-type crystals exhibit ultralow lattice thermal conductivity due to the low symmetry of their twisted NaCl structure combined with the strong anharmonicity. This comprehensive analysis of PbSnS2 crystals provides a solid foundation for further performance optimization and device assembly, while also sheds light on the investigation of layered thermoelectric materials.

Alloy Reconstruction in Pyrolytic Bowknot-like Heteronuclear CoFe Clusters for Electrocatalytic Application.

The construction of doped molecular clusters is an intriguing way to perform bimetallic doping for electrocatalysts. However, efficiently harnessing the benefits of a doping strategy and alloy engineering to create a nanostructure for electrocatalytic application at the molecular level has consistently posed a challenge. Here we propose an in situ reconstruction strategy aimed at producing an alloy nanostructure through a pyrolysis process, originating from bowknot-like heterometallic clusters. The Schiff base, denoted as ligand L1 (o-vanillin ethylenediamine), was introduced as a precursor to coordinate Fe and Co metals, thereby yielding a heteronuclear metal cluster [(FeCo)(L1)2O]CH3CN. Subsequently, a comprehensive investigation of the in situ reconstruction process [(FeCo)(L1)2O](CH3CN) → [(FeCo)(L1)2O] → [M-O-M/M-O] [CH3+/CH3O+/H2C═N/C2H5+/C4H4+] → [FeCo/Fe3O4/Fe2O3/Co3O4][carbon layer] led to the formation of MOx/CoFe@NC-700 during the pyrolysis. This process reveals that the metals Fe and Co in the clusters undergo partly in situ evolution into FeCo alloys, resulting in the successful preparation of MOx/CoFe@NC (M = Fe, Co) nanomaterials that leverage the advantages of both doping strategies and alloy engineering. The synergistic interaction between alloy particles and metal oxides establishes active sites that contribute to the excellent oxygen evolution (OER) and hydrogen evolution (HER) catalytic behaviors. Notably, these materials exhibit outstanding OER and HER properties under alkaline conditions, with overpotentials of 191 and 88 mV for OER and HER, respectively, at 10 mA cm-2. Investigation of the in situ conversion of Schiff base bimetal clusters into alloy materials through pyrolysis offers a novel strategy for advancing electrocatalytic applications.

Advances in Liquid Metal Printed 2D Oxide Electronics

Abstract2D metal oxides (2DMOs) have recently emerged as a high‐performance class of ultrathin, wide bandgap materials offering exceptional electrical and optical properties for a wide area of device applications in energy, sensing, and display technologies. Liquid metal printing represents a thermodynamically advantageous strategy for synthesizing 2DMOs by a solvent‐free and vacuum‐free scalable method. Here, recent progress in the field of liquid metal printed 2D oxides is reviewed, considering how the physics of Cabrera‐Mott oxidation gives this rapid, low‐temperature process advantages over alternatives such as sol‐gel and nanoparticle processing. The growth, composition, and crystallinity of a burgeoning set of 1–3 nm thick liquid metal printed semiconducting, conducting, and dielectric oxides are analyzed that are uniquely suited for the fabrication of high‐performance flexible electronics. The advantages and limitations of these strategies are considered, highlighting opportunities to amplify the impact of 2DMO through large‐area printing, the design of doped metal alloys, stacking of 2DMO to electrostatically engineer new oxide heterostructures, and implementation of 2D oxide devices for gas sensing, photodetection, and neuromorphic computing.

Selective exposure of (1 1 1) crystal plane in Pd49Ag30Te4 by Tb doping to weaken Pd − C bond and promote electroreduction of CO2 to CO

Employing electric energy to convert carbon dioxide (CO2) into valuable small molecules is a potentially practical method in energy storage and greenhouse gas alleviation. A huge challenge for electrocatalytic CO2 reduction is to reduce overpotential to improve energy efficiency. Herein, we demonstrate that doping alloy Pd49Ag30Te4 (PAT) with rare-earth element Tb is beneficial for selective exposure of (111) crystal plane, which is a highly active crystal plane for producing carbon monoxide (CO). The as-prepared Tb2.9PAT exhibited high electrocatalytic performance with 95.7 % CO faradic efficiency at − 0.8 V (vs RHE), far exceeding that of PAT, and coupled with good durability. In situ spectral study and theoretical calculations disclose that the introduction of Tb regulates the d-band center of PAT alloy, weakens the Pd − C bonding ability, and promotes the desorption of *CO in the rate-determining step. This study provides a method for doping induced selective exposure of crystal face, which provides new idea for improving catalytic performance.

Synergistic Effect of P and Co Dual Doping Endows CuNi with High-Performance Hydrogen Evolution Reaction.

The rational design of highly active and durable non-noble electrocatalysts for hydrogen evolution reaction (HER) is significantly important but technically challenging. Herein, a phosphor and cobalt dual doped copper-nickel alloy (P, Co-CuNi) electrocatalyst with high-efficient HER performance is prepared by one-step electrodeposition method and reported for the first time. As a result, P, Co-CuNi only requires an ultralow overpotential of 56mV to drive the current density of 10mA cm-2, with remarkable stability for over 360h, surpassing most previously reported transition metal-based materials. It is discovered that the P doping can simultaneously increase the electrical conductivity and enhance the corrosion resistance, while the introduction of Co can precisely modulate the sub-nanosheets morphology to expose more accessible active sites. Moreover, XPS, UPS, and DFT calculations reveal that the synergistic effect of different dopants can achieve the most optimal electronic structure around Cu and Ni, causing a down-shifted d-band center, which reduces the hydrogen desorption free energy of the rate-determining step (H2O + e- + H* → H2 + OH-) and consequently enhances the intrinsic activity. This work provides a new cognition toward the development of excellent activity and stability HER electrocatalysts and spurs future study for other NiCu-based alloy materials.

Enhanced thermoelectric performance of BiCuSO by Pb doping and Se alloying

Enhanced thermoelectric performance of BiCuSO by Pb doping and Se alloying

Microstructural evolution in doped high entropy alloys NiCoFeCr-3X (X=Pd/Al/Cu) under irradiation

Commonly studied equatomic single-phase FCC high entropy alloys based on 3d transition metals like NiCoFeCr do not provide adequate strength and radiation resistance at high doses for nuclear structural applications. In the current study, the major alloying effects like lattice distortion, ordering and clustering tendencies were investigated by adding low concentration of Pd, Al, or Cu respectively to study the doping effects on the ion irradiation response of NiCoFeCr alloy. The alloys were irradiated with 3 MeV Ni2+ ions at 500 °C to a fluence of 1 × 1017/cm2 at a beam flux of approximately 2.8 × 1012 ions/cm2/s. The microstructural evolution upon irradiation i.e., formation of dislocation networks, radiation induced segregation and precipitation, and void formation were studied in detail. Post-irradiation characterization results showed that a Pd addition leads to a high void nucleation rate but controlled void growth, which may be attributed to increased lattice distortion. In Al added HEA, our microstructural analysis indicates that radiation induced ordered L12 precipitates do not affect void swelling significantly. Cu addition led to Cu precipitation that drastically suppressed dislocation density and void swelling of the alloy. Additionally, a model was developed to qualitatively describe the trend in void swelling of typical FCC alloys under ion irradiation. This model was able to qualitatively explain the suppression and reappearance of void swelling in ion irradiated alloys that generally occurs near the region with peak implanted ion concentration.

Exploring the Effects Behind the Outstanding Catalytic Performance of PdAg Catalysts Supported on Almond Shell‐Derived Activated Carbon Towards the Dehydrogenation of Formic Acid

AbstractIn this work, highly efficient carbon‐supported Pd‐based catalysts for formic acid dehydrogenation were synthesized by a straightforward wet impregnation‐reduction method. The carbon support was obtained from a biomass residue (almond shell) prepared via H3PO4‐assisted hydrothermal carbonization (HTC) and thermal activation. This carbon support was doped with nitrogen groups to study the effect on the electronic properties and catalytic performance of the catalysts. Investigating the formation of PdAg alloys with varying Pd : Ag molar ratios resulted in catalysts exhibiting enhanced catalytic activity compared to monometallic Pd counterparts. Notably, the Pd1Ag0.5/NAS catalyst displayed outstanding catalytic performance, achieving an initial TOF of 1716 h−1 (calculated in the first 3 minutes of reaction and expressed per mole of Pd) and maintaining substantial activity over 6 consecutive reaction cycles. This work elucidates the successful synthesis of effective catalysts, emphasizing the influence of nitrogen doping and PdAg alloy composition on catalytic behavior and stability.

First-Principles Calculations of the Mechanical Properties of Doped Cu3P Alloys.

In the quest to enhance the mechanical properties of CuP alloys, particularly focusing on the Cu3P phase, this study introduces a comprehensive investigation into the effects of various alloying elements on the alloy's performance. In this paper, the first principle of density universal function theory and the projection-enhanced wave method under VASP 5.4.4 software are used to recalculate the lattice constants, evaluate the lattice stability, and explore the mechanical properties of selected doped elements such as In, Si, V, Al, Bi, Nb, Sc, Ta, Ti, Y and Zr, including shear, stiffness, compression, and plasticity. The investigation reveals that strategic doping with In and Si significantly enhances shear resistance and stiffness, while V addition notably augments compressive resistance. Furthermore, incorporating Al, Bi, Nb, Sc, Ta, Ti, V, Y, and Zr has substantially improved plasticity, indicating a broad spectrum of mechanical enhancement through precise alloying. Crucially, the validation of our computational models is demonstrated through hardness experiments on Si and Sn-doped specimens, corroborating the theoretical predictions. Additionally, a meticulous analysis of the states' density further confirms our computational approach's accuracy and reliability. This study highlights the potential of targeted alloying to tailor the mechanical properties of Cu3P alloys and establishes a robust theoretical framework for predicting the effects of doping in metallic alloys. The findings presented herein offer valuable insights and a novel perspective on material design and optimization, marking a significant stride toward developing advanced materials with customized mechanical properties.

Effect of Sc and Gd co-doping on the oxidation behavior of FeCrAl alloys in water vapor environment at 1000°C

Rare earth Sc, Gd double doped alloys FeCrAl-xScxGd with different compositions (x=0.25, 0.5, 1.0, 2.0) were prepared by vacuum hot press sintering, and their microstructures were investigated. The double-doped alloy FeCrAl-xScxGd was also oxidized with the single-doped alloys FeCrAl-xSc and FeCrAl-xGd (as a control variable) at high temperature water vapor oxidation at 1000 ℃ for 100 h, and the oxidation kinetic curves were investigated. It is concluded that they have positive effects on the enhancement of the oxidation resistance of FeCrAl alloys in different aspects, while there is no "synergistic effect" of Sc and Gd rare earth elements on the oxidation kinetics of FeCrAl alloys. In FeCrAl alloys, the element Gd not only exists as Gd monomer, but also forms two intermetallic compounds of Gd and Fe, Fe5Gd and Fe9Gd, and the oxide Gd3Fe2Al3O12, which hinders the outward diffusion of Al and reduces its oxidation rate. The element Sc, on the other hand, undergoes longitudinal segregation at the oxide grain boundaries and produces a pinning effect on the alumina scale, which enhances the bonding at the oxide scale/alloy interface, thus preventing the growth of new oxide grains and the generation of new nucleation sites at the alumina scale/alloy interface, thus having a positive effect on the alloy.

Structural and thermoelectric properties of doped Bi2Te3 crystalline alloys

Bulk alloys of Bi2Te3 doped with various amounts of Se, Sb and Na were synthesized by simple melting. Structural and morphological properties have been checked using x-ray diffraction (XRD) and scanning electron microscope (SEM) observations. XRD and SEM investigations revealed that the obtained samples are of high crystallinity with the structural characteristics of the Bi2Te3 phase. Electrical and thermoelectric properties of the prepared samples were investigated over the temperature range 283–473 K. Seebeck coefficient and electrical and thermal conductivities were measured and studied as functions of temperature between 283 K and 473 K. The power factor (PF) was calculated and examined against the temperature increasing, as well. The thermoelectric figure of merit (ZT) was estimated from the materials power factor and thermal conductivity. The Sb-doped alloy exhibited the largest power factor, recorded at 285.23 µW/m.K2 at 430 K. On the other side, the Sb-doped and the Na-doped Bi2Te3 showed increased ZT than that of the pristine alloy. The maximum ZT was recorded at 1.97 for the highest Sb-doped Bi1.94Sb0.06Te3 sample, observed at 430 K. It is believed that the increased number of grain boundaries besides the decreased grain size are main reasons behind the high observed ZT in this work, especially because the phonon scattering on grain boundaries results in reducing the lattice part of the thermal conductivity.

Mechanical Properties of Doped Solder SAC-Q for High Strain Rate Testing at Extreme Surrounding Temperatures for 6 Months of Isothermal Aging

Abstract In various industries, including automobile industry, oil and gas, aerospace, and medical technology, electronic components are subjected to significant strain during shocks, vibrations, and drop conditions. Electronic components of this type are frequently subjected to extreme temperatures ranging from –65 °C to 200 °C. These electronic equipment are frequently subjected to strain rates of 1 to 100 sec−1 in sensitive conditions. SAC-Q, SAC-R, Innolot, and other doped SAC solder alloys have recently been introduced to electronic components and packages. SAC-Q refers to the addition of Bi to the Sn-Ag-Cu composition. The mechanical characteristic results and statistics for lead-free solder alloys are particularly important for increasing electronic package stability and high-temperature storage and strain rates. Furthermore, the mechanical characteristics of solder alloys can be dramatically altered owing to thermal aging, which causes microstructure alteration. For high-temperature aging for longer durations and testing at extremely low to very high working temperatures, SAC-Q solder alloy data is not available. The SAC-Q solder material was tested and studied at working temperatures ranging from −65 °C to 200 °C, with strain rates of up to 75 sec−1, for this study. A comparison was also done with the SAC305 solder, which had been thermally aged and tested under identical conditions. Isothermal aging specimens were kept at 100 °C for up to 180 days following manufacturing and reflowing when tensile studies were conducted at various operating temperatures. This study develops and describes stress–strain curves for a wide variety of strain rates and test temperatures. In addition, the test results and data collected were matched to the Anand viscoplasticity model, and Anand constants were calculated by estimating high strain rate behavior throughout a wide range of operating temperatures and stress levels. In addition, for BGA package assembly with PCB, FE analysis was performed for drop/shock events. For varied aging circumstances of SAC-Q solder ball joints, hysteresis stress–strain curves and plastic work density curves are generated.

Preparation of Al-Ti-Sc master alloys and refining effects on the 6016 aluminum alloy

The 6016 aluminum alloy has good plasticity but low strength. In this work, Al-Ti-Sc master alloy was prepared by thermite reduction method in order to obtain an effective grain refiner with a simplified preparation process and a reduced cost. The refining effects of the ternary master alloy on the 6016 aluminum alloy were checked to improve the strength and plasticity simultaneously. The chemical reactions during the preparation process of the Al-Ti-Sc master alloy was studied by thermodynamic software of HSC 6.0. The content of Sc and Ti in the master alloy reaches 2.48 wt% and 1.4 wt%, respectively, on proper experimental conditions, and the main phases of the master alloys are α-Al and Al3(Sc,Ti) phase. In the refined alloys, the average grain size can reach 27 μm, and the ultimate tensile strength and the elongation after fracture reaches 280 MPa and 35% in cast state, respectively. Compared to the pristine 6016 aluminium alloy, the significantly enhanced strength and good plasticity of the refined alloys contribute to the combined effects of grain refinement and precipitated phase strengthening. For the fracture of low doped alloys, originates from cleavage fracture mechanisms, and for the ones with high dosages, ductile fracture becomes dominant.

Electronic Modulation in Cu Doped NiCo LDH/NiCo Heterostructure for Highly Efficient Overall Water Splitting.

Layered double hydroxides (LDHs), promising bifunctional electrocatalysts for overall water splitting, are hindered by their poor conductivity and sluggish electrochemical reaction kinetics. Herein, a hierarchical Cu-doped NiCo LDH/NiCo alloy heterostructure with rich oxygen vacancies by electronic modulation is tactfully designed. It extraordinarily effectively drives both the oxygen evolution reaction (151mV@10mAcm-2) and the hydrogen evolution reaction (73mV@10mAcm-2) in an alkaline medium. As bifunctional electrodes for overall water splitting, a low cell voltage of 1.51V at 10mAcm-2 and remarkable long-term stability for 100h are achieved. The experimental and theoretical results reveal that Cu doping and NiCo alloy recombination can improve the conductivity and reaction kinetics of NiCo LDH with surface charge redistribution and reduced Gibbs free energy barriers. This work provides a new inspiration for further design and construction of nonprecious metal-based bifunctional electrocatalysts based on electronic structure modulation strategies.

Enhancing ablation resistance of CuCr contact materials through metallic element doping: First-principles calculations

In this paper, a first-principles design approach for ablation-resistant contact materials was developed. Take Cu16Cr16 for example, the melting point was used as the criterion to screen the improved doped alloys, and mechanical properties were computed to guarantee that the designed doped alloys satisfy the contacts' operational requirements. This technique revealed that Cu16Cr15W1, Cu16Cr15Os1, and Cu16Cr13Co3 have stronger properties than Cu16Cr16 in terms of melting point and resistance to deformation, which can be utilized to enhance the ablation resistance and mechanical strength of the contacts. Simultaneously, the doped alloys' brittleness guarantees the welding resistance of the contacts. As a result, strengthening contact materials can be made from these doped alloys.

Physical mechanism of Zn and Te doping process of In0.145Ga0.855As0.108Sb0.892 quaternary alloys

We investigated p- and n-type In0.145Ga0.855As0.108Sb0.892 semiconductor alloys grown on GaSb (100) substrates by the liquid phase epitaxy (LPE) technique with different Zinc (Zn) and Tellerium (Te) mole fractions, respectively. Photoluminescence (PL) spectra showed a band gap narrowing effect for p-type doping and a band gap widening for n-type doping, attributed to the type of carrier concentration. The carrier concentration was determined from the band-to-band transition of the PL spectra in the range of 1.20 × 1016 to 2.80 × 1017 and 7.75 × 1016 to 1.02 × 1018 cm−3 for electrons and holes, respectively. Raman spectroscopy measurements showed the phonon modes LO (GaSb–InAs)-like and TO (GaSb–InAs)-like for both types of doping. The frequency dispersion of these modes is closely tied to the presence of native defects, such as vacancies of Ga(VGa), antisites of Ga in Sb (GaSb), and VGa–GaSb complexes. Incorporation of Zn- and Te-doping into the lattice led to a notable reduction in the full width at half maximum (FWHM) of the LO (GaSb–InAs)-like mode, as these dopants effectively diminished native defects. A detailed model is presented for the incorporation of dopants and their effect on the crystal quality. Phonon–plasmon coupling was observed through the L− mode, which overlaps with the TO (GaSb–InAs)-like mode for the carrier concentrations observed in the doped alloys. A theoretical estimation of the frequencies of the coupled modes L+ and L− was implemented as a function of the carrier concentration, based on the effective dielectric function of the quaternary compound. The L+ coupled mode shifts from the phononic to the plasmonic domain for theoretical electron concentrations ranging from ∼1017 to 5 × 1018 cm−3, while in p-type conductivity, the L+ mode remains in the phononic domain for the same range of hole concentrations. The increase in the frequency of the L+ mode with carrier concentration, such as the plasma frequency, provides another reliable method for determining carrier concentrations. This study reveals the physical mechanism of Zn an Te incorporation into InGaAsSb, which is required for the integration of p- and n-type doped quaternary alloys into optoelectronic applications. In addition, it provides a comprehensive understanding of the complex interaction mechanisms, including LO phonon–plasmon coupling modes and optical transitions, opening up new lines for exploring the electrical and structural properties of these materials.

Facile synthesize and enhanced thermoelectric performance of PbS with Cl doping and PbSe alloying

Besides inferior conversion efficiency, the widespread application of thermoelectric materials currently faces the challenges of the rare and high cost of constituent elements, complex and time-consuming synthesis. Therefore, it is urgent to develop facile synthesized methods and high-performance thermoelectric materials consisting of elements with earth-abundance and low cost. Meeting above partial requirement, lead sulfide (PbS) recently was identified as a potential thermoelectric material to substitute current commercial PbTe. In this paper, a one-step high-pressure method was employed to facile and fast synthesis of PbS. Trace Cl doping tunes the carrier concentration of PbS effectively, which optimizes the electrical transport properties. Further PbSe alloying sharply reduces the thermal conductivity of PbS. Therefore, an enhanced zT∼1.0 @ 700 K was obtained for PbS doped with 0.3 at% Cl and alloyed with 25 at% PbSe, which is comparable to the commercially applied PbTe. These results indicate that high-pressure combing with Cl-doping and PbSe-alloying provide a facile method and strategy to fabricate high-performance PbS-based thermoelectric materials.

A prediction model for CO2/CO adsorption performance on binary alloys based on machine learning.

Despite the rapid development of computational methods, including density functional theory (DFT), predicting the performance of a catalytic material merely based on its atomic arrangements remains challenging. Although quantum mechanics-based methods can model 'real' materials with dopants, grain boundaries, and interfaces with acceptable accuracy, the high demand for computational resources no longer meets the needs of modern scientific research. On the other hand, Machine Learning (ML) method can accelerate the screening of alloy-based catalytic materials. In this study, an ML model was developed to predict the CO2 and CO adsorption affinity on single-atom doped binary alloys based on the thermochemical properties of component metals. By using a greedy algorithm, the best combination of features was determined, and the ML model was trained and verified based on a data set containing 78 alloys on which the adsorption energy values of CO2 and CO were calculated from DFT. Comparison between predicted and DFT calculated adsorption energy values suggests that the extreme gradient boosting (XGBoost) algorithm has excellent generalization performance, and the R-squared (R2) for CO2 and CO adsorption energy prediction are 0.96 and 0.91, respectively. The errors of predicted adsorption energy are 0.138 eV and 0.075 eV for CO2 and CO, respectively. This model can be expected to advance our understanding of structure-property relationships at the fundamental level and be used in large-scale screening of alloy-based catalysts.