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Context: Hydrogen has emerged as a promising clean energy carrier, underscoring the imperative need to comprehend its adsorption mechanisms. This study delves into the magnetic and electronic properties of Co-Mo-P clusters, aiming to unveil their catalytic potential in hydrogen production. Employing density functional theory (DFT), we optimized cluster configurations and scrutinized their magnetic behaviors. Our investigation unveiled 16 stable configurations of the ConMoP (n = 1 ~ 5) cluster, predominantly in steric forms. The magnetic attributes were primarily ascribed to the d orbitals of Co metal atoms, with Co3MoP exhibiting exceptional magnetic characteristics. Analysis of density of state diagrams revealed the prevalence of spin-up α-electrons in d orbitals, while spin-down β-electrons attenuated overall magnetic properties. Localized orbital (LOL) analysis highlighted stable covalent bonds within the clusters, affirming their catalytic potential. Orbital delocalization index (ODI) analysis revealed diverse spatial distribution ranges for orbitals across different configurations, suggesting a progressive attenuation of off-domain properties with increasing cluster size. Furthermore, infrared spectroscopy unveiled distinct vibrational peaks in various configurations, indicative of unique infrared activities. These findings contribute to a nuanced theoretical understanding of Co-Mo-P clusters and pave the path for future research aimed at augmenting their catalytic efficiency in hydrogen production. This study underscores the viability of Co-Mo-P clusters as alternatives to conventional Pt catalysts, offering insights into the design of novel materials for sustainable energy applications. Further research is warranted to explore the behavior of the Co-Mo-P system under diverse reaction conditions, fostering advancements in materials and energy science. Methods: In this study, we harnessed the ConMoP (n = 1 ~ 5) cluster as a simulation platform for probing the local structure of the material. Our aim was to scrutinize the magnetism, electronic characteristics influenced by the varying metal atoms within these clusters. A systematic exploration involved incrementing the number of metal atoms and expanding the cluster size to elucidate the corresponding property variations. Density functional theory (DFT) calculations were pivotal to our methodology, employing the B3LYP hybrid functional implemented in the Gaussian 16 software package. The ConMoP (n = 1 ~ 5) cluster underwent optimization calculations and vibrational analysis at the def2-tzvp quantization level, yielding optimized configurations with diverse spin multiplet degrees. To comprehensively characterize and visually represent the stability, electronic features, and catalytic attributes of these configurations, we employed a suite of computational tools. Specifically, quantum chemistry software GaussView and wave function analysis software Multiwfn played integral roles. Through the integrated use of these computational tools, we acquired valuable insights into the magnetism, electronic characteristics of the ConMoP (n = 1 ~ 5) cluster, shedding light on their dependency on distinct metal atoms. [ABSTRACT FROM AUTHOR]

Context: The investigation of the stability, electronic properties, and catalytic activity of clusters ConMoP holds significant applications and implications in catalyst design, materials science, energy conversion and storage, and environmental protection. The study aims to delve into the unique features of the clusters ConMoP(n = 1 ~ 5), aiming to drive advancements in these related fields. The results obtained from the analysis revealed the stable configurations of the ten clusters, primarily characterized by steric structures. Furthermore, the energy of the clusters was found to increase continuously during growth, as indicated by calculations of atomic fragmentation energy and atomic binding energy. The researchers conducted an analysis of the Natural Population Analysis(NPA) charge, which revealed that Co atoms acted as electron donors, while P and Mo atoms acted as electron acceptors within the clusters. Additionally, an examination of the electrostatic potential indicated that Co and Mo atoms displayed nucleophilic tendencies, while P atoms exhibited electrophilic characteristics. Moreover, the density of states curves, HOMO and LUMO orbitals, and Kooperman's theorem were applied to the clusters ConMoP(n = 1 ~ 5).Through this study, a deeper understanding of the properties and behavior of clusters ConMoP has been achieved, shedding light on their potential as catalysts. The findings contribute to the existing knowledge of these clusters and provide a basis for further research and exploration in this field. Methods: In this study, we employed the clusters ConMoP(n = 1 ~ 5) to simulate the local structure of the material, enabling us to investigate the stability, electronic properties, and catalytic properties influenced by the metal atoms. By systematically increasing the number of metal atoms and expanding the cluster size, we explored the variations in these properties. Density functional theory (DFT) calculations were performed using the B3LYP hybrid functional implemented in the Gaussian09 software package. The clusters ConMoP(n = 1 ~ 5) underwent optimization calculations and vibrational analysis at the def2-tzvp quantization level, resulting in optimized configurations with different spin multiplet degrees. For data characterization and graphical representation of the stability, electronic properties, and catalytic properties of the optimized configurations, we utilized a range of computational tools. Specifically, the quantum chemistry software GaussView, wave function analysis software Multiwfn were employed. Through the comprehensive utilization of these computational tools, we gained valuable insights into the stability, electronic properties, and catalytic properties of the clusters ConMoP(n = 1 ~ 5) and their dependence on different metal atoms. [ABSTRACT FROM AUTHOR]