Atomic Mass Research Articles

High-Entropy Alloys: Assessing Atomic-Scale Mixing and Surface Passivation with Time-of-Flight Secondary Ion Mass Spectrometry.

High-entropy alloys (HEAs) are alloys that consist of five or more principal elements in near-equiatomic proportions that tend to form simple solid solutions during solidification owing to high mixing entropy. HEAs have been identified as promising candidates for various heterogeneous catalysis and electrocatalysis applications. This work illustrates the utility of time-of-flight secondary ion mass spectrometry (ToF-SIMS) in analyzing HEAs, offering detailed chemical information about the top layers of a sample. Ru-Pt-Pd-Ir-Rh-based porous HEAs with different mixing characteristics were analyzed alongside seven simpler alloys. An automatic quantification process was developed to effectively deal with the large data sets obtained from the ToF-SIMS spectra of HEAs, allowing for accurate and reliable data interpretation. The complex chemical fingerprint obtained from the alloy surface was translated into a matrix showing the individual isotopic mass distributions of each polyatomic chemical species. From this, we introduce two key metrics: the cluster ratio (CR) and the oxide ratio (OR), to quantify respectively the degree of atomic-level mixing and the surface oxidation. With such a data processing framework in hand, ToF-SIMS becomes a highly effective tool for assessing the properties of HEAs. Our findings reveal that increasing elemental complexity (number of different elements in the alloy) enhances atomic mixing. Moreover, HEAs with enhanced atomic mixing are shown to be more resistant to surface oxidation.

From Bedrock to Life Activity and Atmospheric Deposition: Drivers of Soil Element Coupling Across Horizons.

Unraveling the intricate coupling of multiple elements and their underlying drivers in natural soils is crucial for comprehending ecosystem functions, yet this knowledge has remained elusive. Using a comprehensive dataset of 900 soil samples collected from 116 sites across 26 mountains, this study dissected the coupling relationship of 23 elements within three soil development horizons, spanning five climate zones in China. Our findings revealed a robust continental-scale coupling of soil elements, influenced by plants and environmental factors including spatial distance, climate, soil properties, and atmospheric nitrogen deposition, accounting for 36% of the observed variance in element coupling. Notably, our study unveiled the horizon-specific nature of element coupling mechanisms. In the parent horizon, rock type exerted the primary control on the dynamics of element coupling. However, as soil developed, life activities and atmospheric deposition of anthropogenic trace metals concurrently reshaped the element coupling patterns, particularly in the organic and surficial mineral horizons. Elements were divided into two distinct elemental groups, exhibiting opposite fitting trends with atomic mass and crustal abundance, and the effect of these properties on coupling diminished with soil depth. Heavy metals enriched by human activity deviated from property-based predictions with lower coupling. This study represents the first continental-scale quantification of multi-element coupling across soil horizons, underscoring the paramount importance of life activity and atmospheric deposition in modulating the initial lithological-mediated multi-element coupling. Our insights advance understanding of terrestrial ecosystem biogeochemistry and urge further research on the impacts of anthropogenic activities and environmental changes on these delicate elemental interactions.

Biomechanical Insights into the Proteomic Profiling of Cells in Response to Red Light Absorption.

Photobiomodulation (PBM) is a promising non-invasive therapy for tissue repair, but its underlying cellular mechanisms are not fully understood. In this study, the biomechanical and proteomic responses of three cell types - keratinocytes (HACAT), fibroblasts (L929), and osteoblasts (OFCOLII) - exposed to red light (633 nm) are investigated using atomic force microscopy (AFM) and mass spectrometry-based proteomic analysis. Red light absorption resulted in cell-type-specific changes in viscoelastic properties, with fibroblasts exhibiting increased fluidity, reduced stiffness, and enhanced motility. Conversely, keratinocytes exhibited intensity-dependent responses, while osteoblasts appeared to be relatively insensitive to irradiation conditions. Proteomic profiling identified key signaling pathways involved in immune response, ATP production, and stress regulation. The immune and ATP pathways are strongly linked to the modulation of viscoelastic properties, particularly in fibroblasts, while weaker correlations wereobserved in keratinocytes. Cytoskeletal remodeling, primarily within the F-actin network, is identified as the main driver of mechanical alterations, with additional contributions from microtubules and intermediate filaments. These findings provide new insights into how red light absorption modulates cellular viscoelasticity through cytoskeletal remodeling, with potential applications in optimizing light-based therapies for tissue regeneration and diseasetreatment.

Alpha decay properties of superheavy nuclei based on optimized alpha decay energies

Abstract The accuracy of the Finite-Range Droplet Model 2012 (FRDM) in describing the $\alpha$ decay energies of the 947 known heavy and superheavy nuclei is studied. It is clearly found that there are obvious discrepancies between the $\alpha$ decay energies obtained by FRDM and those reported by the evaluated atomic mass table AME 2020 (AME), in particular that FRDM underestimates the experimental $\alpha$ decay energies of the superheavy nuclei. The $\alpha$ decay energies of known nuclei obtained by FRDM are optimized, i.e. FRDM-NN, using a neural network approach and the accuracy is significantly improved. The $\alpha$ decay energy systematics obtained by both FRDM and FRDM-NN show the obvious shell effect at neutron number $N=184$, implying that the $N=184$ may be the magic number of the superheavy nucleus region. The $\alpha$ decay half-lives of known superheavy nuclei are calculated using the Generalized Liquid Drop Model (GLDM) and the Royer formula with the input of the optimized $\alpha$ decay energies obtained by FRDM-NN, and the calculations can reproduce the experimental data well. The $\alpha$ decay half-lives of unknown superheavy nuclei, in particular superheavy nuclei with $Z=119$ and 120, are predicted by using the GLDM and the Royer formula with the input of the $\alpha$ decay energy obtained by FRDM-NN. The relative error of two types of predicted $\alpha$ decay half-lives and superposition are analysed, and the average predictions are given. The $\alpha$ decay energies predicted by FRDM-NN and the $\alpha$ decay half-lives calculated by the GLDM and the Royer formula can provide a reference for the experimental synthesis of new superheavy elements with $Z=119$ and 120.

Experimentally-informed numerical investigation of a high-power magnetically shielded Hall thruster operating on xenon and krypton

Abstract The operation of a 20 kW magnetically shielded Hall effect thruster, with xenon and krypton as propellants, is numerically studied with a 2D (axial-radial) axisymmetric hybrid (particle-in-cell/fluid) code. Thrust efficiency with Kr is 2 to 6% lower than with Xe. Kr exhibits smaller propellant utilization, voltage utilization and divergence efficiencies. Contrary to what is observed in previous works, the current efficiency is higher with Kr. Apart from the dissimilar mass and electronic properties of Xe and Kr atoms, the widening of the ionization and acceleration zones with Kr, with respect to the Xe discharge, plays an important role in the Xe-Kr differences in performance. The level of plume velocity dispersion with both propellants is found similar due to two opposing effects: on the one hand, the stronger overlap of the ionization and acceleration zones with Kr leads to a larger dispersion on a per species basis; and, on the other hand, the smaller fraction of doubly-charged ions with Kr reduces the overall dispersion efficiency. Magnetic shielding is effective with both Xe and Kr as propellants, with slightly higher ion impact energy on the walls in the Kr discharge.

Revealing the Nature of yrast States in Neutron-Rich Polonium Isotopes

Polonium isotopes having two protons above the shell closure at Z=82 show a wide variety of low-lying, high-spin isomeric states across the whole chain. The structure of neutron-deficient isotopes up to Po210 (N=126) is well established as they are easily produced through various methods. However, there is not much information available for the neutron-rich counterparts for which only selective techniques can be used for their production. We report on the first fast-timing measurements of yrast states up to the 8+ level in Po214,216,218 isotopes produced in the β− decay of Bi214,216,218 at ISOLDE, CERN. In particular, our new half-life value of 607(14) ps for the 81+ state in Po214 is nearly 20 times shorter than the value available in the literature and comparable with the newly measured half-lives of 409(16) and 628(25) ps for the corresponding 81+ states in Po216,218, respectively. The measured B(E2;81+→61+) transition probability values follow an increasing trend relative to isotope mass, reaching a maximum for Po216. The increase contradicts the previous claims of isomerism for the 8+ yrast states in neutron-rich Po214 and beyond. Together with the other measured yrast transitions, the B(E2) values provide a crucial test of the different theoretical approaches describing the underlying configurations of the yrast band. The new experimental results are compared to shell-model calculations using the KHPE and H208 effective interactions and their pairing-modified versions, showing an increase in configuration mixing when moving toward the heavier isotopes. Published by the American Physical Society 2025

Energy Distribution Effect on Bremsstrahlung Radiation Produced by \(B_{11}^{5}\) and \(Al_{27}^{13}\)

By using the Bethe-Heitler equation, this work determines the energy distribution of Bremsstrahlung radiation for \(B_{11}^{5}\) and \(Al_{27}^{13}\). We utilize the mathematical program "Mathematica" to contrast the electromagnetic impacts of photons resulting from interactions of electrons with boron and aluminum nuclei. We compare the effects of electric and magnetic cross-sections on the generation of Bremsstrahlung radiation. We will examine the impact of electric and magnetic fields on the production of Bremsstrahlung radiation using graphs. We also investigate the effect of atom mass on the emission of Bremsstrahlung radiation. According to our results, certain types of X-rays can be produced by using magnetic interactions.

Toxicological interactions of cosmetic and personal care additives mixtures: An update based on measurement and simulation.

The toxicity of chemical mixtures may be misestimated, as the assessment of individual chemicals may not adequately reflect their combined toxic effects. However, numerous combinations of chemicals and various interactions make it impossible to measure all possible mixtures. Computational toxicology can help to mitigate this issue, particularly with new methodologies that rely upon alternatives to animal testing. For cosmetic and personal care additives (CPCAs), the ever-increasing of consumption has triggered their complex co-existence in the aquatic environment. To assess their ecological risks, CPCAs experimentally mix at realistic low concentrations with multi-components and different combinations needs to be examined firstly. In this study, toxicity and interactions of multi-component CPCAs mixtures were analyzed taking Daphnia magna as model organism. Also, the contributions of components to the mixture toxicity at different effect levels were discussed. Apparently, the mixture toxicity is closely related to components proportion and impacted by dilution effect. Different forms of combined toxic effects occur in different effect levels. The more components, the less interactions, and the combined toxic effect tends to be additive. Then, Quantitative Structure-Activity Relationship (QSAR) models were developed and evaluated to predict the aquatic toxicity of CPCAs mixtures at various effect levels. The model performance at the median effect level is the best. The descriptors associated most to the toxicity response of CPCA multi-component mixtures are autocorrelation and radial distribution function (RDF), which provide structural information about the spatial distribution of electronic properties and atomic mass.

Gyrokinetic simulation of isotope effect on zonal flow response in tokamaks

The isotope effect on zonal flow is a critical issue for turbulent transport in burning plasmas. In this work, we conduct global simulations of the isotope effects of hydrogen isotopes (H, D, and T) on the zonal flow across arbitrary wavelengths using the Gyrokinetic Toroidal Code. Our results reveal that the residual zonal flow (RZF) level exhibits a significant isotope effect primarily at intermediate wavelengths (i.e., krρi∼1). The strength of this isotope effect and the wavelength at which it is strongest are mainly influenced by isotope mass Mi and safety factor q, with a lesser impact from the inverse aspect ratio ε. The isotope effect intensifies as the isotope mass increases from H to T or as the safety factor q increases. Simulations incorporating kinetic electrons show that the contribution of electron polarization to the RZF level is minimal compared to that of thermal ions at intermediate wavelengths, indicating that electron polarization has a negligible effect on the zonal flow isotope effect. Additionally, our simulation results for the isotope effect on RZF, as well as on geodesic acoustic mode frequency and damping rate, align with analytic theories. However, we suggest that earlier analytic theory may overestimate the isotope effect on RZF in this crucial intermediate wavelength range. Overall, our findings indicate that the isotope effect on zonal flow may contribute to isotope turbulent transport, particularly in trapped electron turbulence and turbulence in high-q region.

Scaled and Weighted Laplacian Matrices as Functional Descriptors for GPCR Ligands.

The G protein-coupled receptor (GPCR) pharmacology accounts for a significant field in research, clinical studies, and therapeutics. Computer-aided drug discovery is an evolving suite of techniques and methodologies that facilitate accelerated progress in drug discovery and repositioning. However, the structure-activity relationships of molecules targeting GPCRs are highly challenging in many cases since slight structural modifications can lead to drastic changes in biological functionality. Numerous molecular descriptors have been described, many of which successfully characterize the structural and physicochemical features of drug sets. Nonetheless, elucidating the structure-functionality relationships over extensive sets of drugs with multiple structural variations and known biological activity remains challenging in various biological systems. This work presents novel topological descriptors using Laplacian matrices, weighted, and scaled by atomic mass and partial charges. We tested these descriptors on three sets of GPCR ligands: muscarinic, β-adrenergic, and δ-opioid receptor ligands, evaluating their potential as functional descriptors of these receptors.

Experimental study and gyrokinetic simulations of isotope effects on core heat transport in JET tokamak deuterium and tritium plasmas

Abstract This paper presents a study on the dependence of the ion temperature stiffness on the plasma main ion isotope mass in JET ITER-like wall and C wall discharges. To this aim, a database of H, D and T shots is analyzed, including new dedicated shots, comparing experiments with lower and higher power injected by the NBI system. In order to characterize the turbulence dependence on the isotope mass, three of these discharges (two in T and one in D) with same external heating scheme are studied in detail and interpreted with gyrokinetic linear and nonlinear simulations. The analysis is performed at fixed radius ρtor = 0.33, selected in order to maximize the electromagnetic stabilizing effects on turbulence, both from thermal and suprathermal particles. The experimental results show a clear ion temperature stiffness reduction when heavier isotopes are considered, thus moving from H to D to T, which is attributed to an increasing thermal electromagnetic stabilization with increasing main isotope mass.

HIGH-FREQUENCY RESPONSE OF COMPLEX INITIAL PERMEABILITY OF Cr SUBSTITUTED Co0.5Cu0.5Fe2-xCrxO4

The Lattice parameter, density, initial permeability, saturation magnetization, and Néel temperature of the Cr substituted various Co0.5Cu0.5Fe2-xCrxO4 have been invented. It also explores how the sintering temperature affects these samples' density, porosity, grain size, and initial permeability. As the Cr content increases, the lattice parameter, density, and saturation magnetization decrease. The variation of lattice parameters, density, and maximum magnetic saturation level can be explained in the light of ionic size, atomic mass, and magnetic moment of Cr ion, respectively. However, grain size, complex initial permeability, and coercivity rise until x=0.2 and fall as the Cr concentration increases. Grain size, initial permeability, and coercivity correlated to each other. The textured structure of this ferrite was found at 1373K, confirmed by XRD and microstructural analysis. Bangladesh Journal of Physics, Vol. 29, Issue 1, pp. 25 – 38, June 2022

Reducing Nonradiative Recombination in Halide Perovskites through Appropriate Band Gaps and Heavy Atomic Masses.

Halide perovskite optoelectronic devices achieve high energy conversion efficiencies. However, their efficiency decreases significantly with an increase in temperature. This decline is likely caused by changes in nonradiative recombination and electron-phonon coupling, which remain underexplored. When the perovskite lattice temperature increases, anharmonicity induces energy level fluctuation and band gap narrowing by modulating electron-phonon interactions. As lattice vibrations intensify, high-frequency phonons progressively dominate the carrier dynamic processes in halide perovskites, thereby strengthening the coupling between the electronic subsystem and high-frequency phonons. The increased overlap of electron wave functions strengthens non-adiabatic coupling, thereby accelerating the nonradiative recombination process. On the basis of these findings, we propose the introduction of appropriate band gap materials and heavy atoms at the B-site and X-site to modulate electron-phonon coupling, thereby mitigating nonradiative recombination and enhancing halide perovskite solar cell performance.

Nitrogen Electrochemical Reduction Reaction Pathways Evidenced by Online Electrochemical Mass Spectrometry and Isotope Labeling on the MoS2 Surface

Nitrogen Electrochemical Reduction Reaction Pathways Evidenced by Online Electrochemical Mass Spectrometry and Isotope Labeling on the MoS₂ Surface

Highly Efficient Compositional and Compound Specific Isotopic Analysis of Volatile Primary Amines and Ammonia in the Murchison Meteorite Using SPME On-Fiber Derivatization: Optimization for Bennu Sample Analyses.

Extraterrestrial amines and ammonia are critical ingredients for the formation of astrobiologically important compounds such as amino acids and nucleobases. However, conventional methods for analyzing the composition and isotopic ratios of volatile amines suffer from lengthy derivatization and purification procedures, high sample mass consumption, and chromatographic interferences from derivatization reagents and non-target compounds. Here we demonstrate a highly efficient method to analyze the composition and compound specific isotopic ratios of C1 to C6 amines as well as ammonia based on solid phase micro-extraction (SPME) on-fiber derivatization. 2,3,4,5,6-pentafluorobenzyl chloroformate (PFBCF) adsorbed on a solid phase SPME fiber is subsequently exposed to the headspace of the water extract of the Murchison meteorite to selectively extract, derivatize and concentrate volatile amines and ammonia. PFBCF does not directly contact the aqueous solution containing other soluble organics. An aliquot of volatile amines and ammonia in the headspace are selectively derivatized on the SPME fiber and subsequently thermally desorbed onto the GC injector for analysis. Only the amounts of amines required for either compositional or isotopic analysis are derivatized and consumed in the process, preserving the bulk fraction of amines and ammonia for other analyses, and the process does not affect other volatile compound classes. Carbon and hydrogen isotopic ratios of amines are obtained by isotopic mass balance. The exceptional selectivity and sensitivity of SPME on-fiber derivatization of volatile amines in carbonaceous chondrite extracts allow minimization of sample consumption. Carbon and hydrogen isotopic values of individual amines in the Murchison meteorite are consistent with their extraterrestrial origin, with a substantial fraction inherited from interstellar molecular clouds. SPME on-fiber derivatization is well suited for analyzing extraterrestrial materials, especially precious asteroid return samples.

Discovery of bicyclic borane molecule B14H26

The discovery of fullerene following the synthesis of graphene marked a paradigm shift in chemistry. Here, we report the discovery of biycycloborane, arising from the synthesis of borophane (hydrogen boride). Uniquely, this synthesis method involves a decomposition mechanism rather than traditional atom-by-atom assembly, marking an unique approach to constructing complex borane structures. The mass spectrometry unveiled that the stable molecule has a mass of 178 in atomic mass unit with a stoichiometry of B14H26. Optical spectra and simulations further evidenced its bicyclic structure, featuring fulvene-like heptagons or octagons. This borane molecule, analogous to cyclic hydrocarbons, adopts a unit configuration with a three-center two-electron (3c-2e) bonding, akin to diborane. The B14H26 molecule has been historically anticipated as a distant descendant of the dodecahedron borane, but it was born from the hydrogen boride sheet with a non-symmorphic symmetry. The discovery of biycycloborane expands the frontiers of boron chemistry, promising advancements in boron-based nanomaterials and beyond.

Measurement report: Rocket-borne measurements of large ions in the mesosphere and lower thermosphere – detection of meteor smoke particles

Abstract. We present mass spectroscopic in situ data from rocket flights of two improved ion mass spectrometers in the mesosphere and lower thermosphere region. The instruments were optimized to detect large ions with a mass-to-charge ratio (m/z, mass) of up to m/z 2000 and 20 000 respectively, for analysis of meteor smoke particles. The flights were performed in the framework of the polar mesospheric winter echo (PMWE) campaigns, initiated and coordinated by the Leibniz Institute of Atmospheric Physics (IAP), to investigate polar mesospheric winter radar echoes in Andøya (Norway) in 2018 and 2021. Both flights were successful and allowed the mass number and chemical composition of charged meteor smoke particles to be investigated. We found a complex and diverse composition of positively and negatively charged molecules and particles within our mass range in a region that is notoriously difficult to get mass spectroscopic data from. While at altitudes below 85 km we observed negatively charged particles of up to several thousands of atomic mass units, above this altitude we found possible building blocks of these large particles that form right after their ablation from the parent meteorite material. In the first flight we detected no positively charged particles above m/z 100 and a difficult-to-interpret signal for negatively charged particles beyond our mass range of m/z 2000. In the second flight, however, we detected positively charged particles between around m/z 180 and 350 and a number of different negatively charged particles up to m/z 5500. Due to the very large mass range of m/z 20 000 used in the second flight and the subsequent lower mass resolution, unambiguous mass identification is not possible. A particular interesting pattern was found at 80.8 km of a compound that seems to double its mass around m/z 225, 450, 900 and 1800. Comparing our findings to proposed meteor smoke particle compounds by other authors, our observations would be consistent with magnetite, fayalite and forsterite. However, other possible compounds cannot be excluded.

Catalyst-Free Nitrogen Fixation by Microdroplets through a Radical-Mediated Disproportionation Mechanism under Ambient Conditions.

Nitrogen fixation is essential for the sustainable development of both human society and the environment. Due to the chemical inertness of the N≡N bond, the traditional Haber-Bosch process operates under extreme conditions, making nitrogen fixation under ambient conditions highly desirable but challenging. In this study, we present an ultrasonic atomizing microdroplet method that achieves nitrogen fixation using water and air under ambient conditions in a rationally designed sealed device, without the need for any catalyst. The total nitrogen fixation rate achieved is 6.99 μmol/h, yielding ammonium as the reduction product and nitrite and nitrate as the oxidation products, with hydrogen peroxide produced as a byproduct at a rate of 4.29 μmol/h. Using electron paramagnetic resonance (EPR) spectroscopy, we captured reactive species, including hydrogen, hydroxyl, singlet oxygen, superoxide anion, and NO radicals. In conjunction with in situ mass spectrometry (MS) and isotope labeling, we confirmed the presence of nitrogen-containing intermediates, such as HN═NOH+•, H2N-N(OH)2+•, HNO+, and NH2OH+•. Supported by these findings and theoretical calculations, we propose a radical-mediated nitrogen disproportionation mechanism. Simulations of naturally occurring condensed microdroplets also demonstrated nitrogen redox fixation. This microdroplet-based method not only offers a potential pathway for nitrogen fixation in practical applications and sustainable development but also deepens our understanding of the natural nitrogen cycle.

CO-CHANGES. II. Spatially resolved IRAM 30 m CO line observations of 23 nearby edge-on spiral galaxies

Molecular gas, which serves as the fuel for star formation, and its relationship with atomic gas are essential for understanding how galaxies regulate their star forming activities. We conducted IRAM 30m observations of 23 nearby spiral galaxies as part of the CHANG-ES project to investigate the distribution of molecular gas and the Kennicutt–Schmidt star formation law in these galaxies. By combining these results with atomic gas masses studied in previous work, we aim to investigate the scaling relations that connect the molecular and atomic gas masses with stellar masses and the baryonic Tully-Fisher relation. Based on spatially resolved observations of the $ CO $ J=1-0, $ CO $ J=1-0, and $ CO $ J=2-1 molecular lines, we calculated the total molecular gas masses, obtained the ratios between different CO lines, and derived some key physical parameters, such as the temperature and optical depth of the molecular gas. For the nuclear and disc regions, the median values of the ^12CO/^13CO J=1-0 line ratio are 8.6 and 6.1, respectively, while those of the ^12CO J=2-1/J=1-0 line ratio are 0.53 and 0.39. The molecular gas mass derived from ^13CO J=1-0 is strongly correlated with but systematically lower than that derived from ^12CO J=1-0. Most of the galaxies in our sample follow the spatially resolved star forming scaling relation between the star formation rate surface density and molecular gas mass surface density, with a median gas depletion time scale of ∼1 Gyr. A few galaxies exhibit enhanced star formation efficiency, with shorter time scales of ∼0.1 Gyr. Our sample shows a weak correlation between molecular and atomic gas but a strong correlation between the molecular-to-atomic gas mass ratio (rm M_ H_2 /M_ HI ) and stellar mass, consistent with previous studies. Galaxies with lower stellar masses in our sample exhibit an excess of atomic gas by one magnitude compared to molecular gas, suggesting that the transformation of atomic gas into molecular gas is less efficient. Most galaxies tightly follow the baryonic Tully-Fisher relation, but NGC 2992 and NGC 4594 deviate from the relation due to different physical factors. We find that the ratio of the cold gas (comprising molecular and atomic gas) to the total baryon mass decreases with the gravitational potential of the galaxy, as traced by rotation velocity, which could be due to gas consumption in star formation or being heated to the hot phase.

Data-Driven Machine Learning Strategy for Designing Metal-Ion-Doped γ-Bi2MoO6 Photocatalysts to Enhance Degradation Performance.

Doped semiconductors are often used to improve photocatalytic efficiency and address the challenges of easy recombination of electron-hole pairs and poor photoluminescence. However, the reproducibility and complexity of experimental studies result in time-consuming and less cost-effective studies, and it is difficult to gain insights into the intrinsic properties of doped photocatalysts to control their performance. Introducing a machine learning approach, we constructed a photocatalytic model of transition-metal- and rare earth metal-ion-doped γ-Bi2MoO6. We selected 18 factors of preparation conditions and dopant ion properties, and constructed 806 data sets through literature collection for correlation analysis, paving the way for a more efficient and cost-effective research process. The results of our study are promising. The trained and improved XGboost model demonstrated high resistance to the variability caused by data segmentation, with a cross-validated model showing a coefficient of determination of 0.942. Through the combination of characteristic importance and Shapley additive explanation analysis, the importance and correlation trends of preparation conditions and dopant ion properties are obtained, especially the positive correlation trend of excitation time and preparation time and the negative correlation trend of atomic mass and bandwidth. Model prediction and experimental validation are used to demonstrate the effectiveness and behavioral prediction ability, and the Zn and Cd elements are successfully predicted for doping modification means. This study contributes to the modification and preparation of γ-Bi2MoO6 materials and provides a solid foundation for the efficient design of photocatalysts.