Ruthenium-doping-induced strong electromagnetic loss in FeCo nanoparticles by orbital hybridization and electron transmission

Wu, Kuankuan; Liao, Zhangqi; Zhu, Yongwei; Chen, Pingan; Li, Xiangcheng

doi:10.1016/j.jallcom.2022.167084

Cited by 7 publications

(1 citation statement)

References 42 publications

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“…Electron density localization and delocalization can be used to determine the best or most suitable adsorption sites on surfaces by examining changes in the natural electronic structure brought on by the adsorption of adsorbate on surfaces. [27][28] They could also decide where the charge density concentration is transferred or dispersed. [29] Interestingly, the natural charge density distribution and hybridization are therefore helpful in determining the level of interaction between the surface and the adsorbate.…”

Section: Natural Charge and Hybridizationmentioning

confidence: 99%

Computational Investigation of the Intermolecular Interactions between Decatungstate Acid and CX₂O (X=H, F, Cl, and Br)

Doust Mohammadi,

Abbas,

Louis

et al. 2023

ChemistrySelect

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This study explores intermolecular interactions between the polyoxometalate (POM) compound, decatungstate acid, and CX2O (X=H, F, Cl, and Br). Initial optimizations were conducted using the PBE0 and M06‐2X /Lanl2DZ level of theory, renowned for adsorption studies. Computational results revealed a notable sequential increase in binding affinity for reactive compounds on POM surfaces optimized with PBE0, TPSSH, M06‐2X, CAM‐B3LYP, and ωB97XD/Lanl2Dz methods. Interestingly, the findings indicated a high binding affinity between reactive compounds and POM surfaces, affirming M06‐2X functional suitability for studying decatungstate acid interactions. Additionally, adsorption energy (Eads) values were negative, indicating stable adsorption processes. Careful examination of quantum theory of atoms in molecules (QTAIM), natural charge calculations, and hybridization calculations unveiled impressive intermolecular interactions, with non‐covalent interactions (NCIs) revealing deep blue iso‐surfaces in (CH2O@POM) and (CF2O@POM) complexes, indicating significant electrostatic force of interaction and presence of hydrogen bond interactions, enhancing POM surface‘s gas interaction capacity and smooth sensing. The analyzed complexes displayed slight increases in HOMO‐LUMO energy gap compared to POM, with the order of increase as follows: CH2O@POM (0.0819 eV)>CF2O@POM (0.0772 eV)>CBr2O@POM (0.0747 eV)>CCl2O@POM (0.0705 eV), suggesting POM′s suitability as an adsorbent. The study‘s major findings reveal the effective adsorption of CBr2O and CH2O facilitated by hydrogen bond interactions on the POM surface, making decatungstate acid a potential adsorbent for removing polluting gases from the atmosphere.

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Section: Natural Charge and Hybridizationmentioning

confidence: 99%

Computational Investigation of the Intermolecular Interactions between Decatungstate Acid and CX₂O (X=H, F, Cl, and Br)

Doust Mohammadi,

Abbas,

Louis

et al. 2023

ChemistrySelect

View full text Add to dashboard Cite

show abstract

Boosting oxygen/hydrogen evolution catalysis via ruthenium doping in perovskite oxide for efficient alkaline water splitting

Zhang,

Xue,

Zhang

et al. 2024

Applied Surface Science

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Controllable regulation of defects in nitrogen-doped hollow core-shell magnetoelectric microspheres towards preferable electromagnetic absorption

Sun,

Li,

Chen

et al. 2025

Carbon

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Ruthenium-doping-induced strong electromagnetic loss in FeCo nanoparticles by orbital hybridization and electron transmission

Cited by 7 publications

References 42 publications

Computational Investigation of the Intermolecular Interactions between Decatungstate Acid and CX₂O (X=H, F, Cl, and Br)

Computational Investigation of the Intermolecular Interactions between Decatungstate Acid and CX₂O (X=H, F, Cl, and Br)

Boosting oxygen/hydrogen evolution catalysis via ruthenium doping in perovskite oxide for efficient alkaline water splitting

Controllable regulation of defects in nitrogen-doped hollow core-shell magnetoelectric microspheres towards preferable electromagnetic absorption

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Ruthenium-doping-induced strong electromagnetic loss in FeCo nanoparticles by orbital hybridization and electron transmission

Cited by 7 publications

References 42 publications

Computational Investigation of the Intermolecular Interactions between Decatungstate Acid and CX2O (X=H, F, Cl, and Br)

Computational Investigation of the Intermolecular Interactions between Decatungstate Acid and CX2O (X=H, F, Cl, and Br)

Boosting oxygen/hydrogen evolution catalysis via ruthenium doping in perovskite oxide for efficient alkaline water splitting

Controllable regulation of defects in nitrogen-doped hollow core-shell magnetoelectric microspheres towards preferable electromagnetic absorption

Contact Info

Product

Resources

About

Computational Investigation of the Intermolecular Interactions between Decatungstate Acid and CX₂O (X=H, F, Cl, and Br)

Computational Investigation of the Intermolecular Interactions between Decatungstate Acid and CX₂O (X=H, F, Cl, and Br)