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Related Concept Videos

Relative Stabilities of Alkenes01:59

Relative Stabilities of Alkenes

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The relative stability of alkenes can be determined by comparing their heats of hydrogenation. The lower heat of hydrogenation indicates the more stable alkene.  The three main factors determining the relative stability of alkenes are i) the number of substituents attached to the double-bond carbon atoms, ii) hyperconjugation, and iii) the stereochemistry of the double bond.
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Nuclear Stability03:18

Nuclear Stability

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Protons and neutrons, collectively called nucleons, are packed together tightly in a nucleus. With a radius of about 10−15 meters, a nucleus is quite small compared to the radius of the entire atom, which is about 10−10 meters. Nuclei are extremely dense compared to bulk matter, averaging 1.8 × 1014 grams per cubic centimeter. If the earth’s density were equal to the average nuclear density, the earth’s radius would be only about 200 meters.
To hold positively charged protons together...
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Valence Bond Theory02:42

Valence Bond Theory

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Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
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Molecular Orbital Theory II03:51

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Molecular Orbital Energy Diagrams
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Electron Configuration of Multielectron Atoms03:26

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The alkali metal sodium (atomic number 11) has one more electron than the neon atom. This electron must go into the lowest-energy subshell available, the 3s orbital, giving a 1s22s22p63s1 configuration. The electrons occupying the outermost shell orbital(s) (highest value of n) are called valence electrons, and those occupying the inner shell orbitals are called core electrons. Since the core electron shells correspond to noble gas electron configurations, we can abbreviate electron...
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Properties of Transition Metals02:58

Properties of Transition Metals

29.5K
Transition metals are defined as those elements that have partially filled d orbitals. As shown in Figure 1, the d-block elements in groups 3–12 are transition elements. The f-block elements, also called inner transition metals (the lanthanides and actinides), also meet this criterion because the d orbital is partially occupied before the f orbitals.
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Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
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Relative Stabilities of M13@Pt42 Core-Shell Particle (M = 3d Transition Metals) and Its Non-Core-Shell Structure:

Wenliang Li1, Jing Lu2, Shigeyoshi Sakaki3

  • 1Faculty of Chemistry, Northeast Normal University, Changchun, China.

Journal of Computational Chemistry
|October 15, 2025
PubMed
Summary

This study investigates the stability of core-shell (CS) nanoparticles for fuel cell catalysts. Late transition metals like Cobalt, Nickel, and Copper form stable CS structures, showing reduced oxygen adsorption compared to pure platinum.

Keywords:
3d metal coreDFT calculationPt shellcore‐shell particlestability

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Electrochemistry

Background:

  • Core-shell (CS) nanoparticles with a platinum (Pt) shell and a base metal core are promising, cost-effective catalysts for fuel cells.
  • The stability of these CS catalysts, crucial for their performance, has remained largely uncharacterized.

Purpose of the Study:

  • To systematically investigate the structural stability of icosahedral M13@Pt42 (M = 3d transition metals) core-shell nanoparticles using density functional theory (DFT) calculations.
  • To determine the influence of the core's elemental composition on the stability and O2 adsorption properties of the Pt shell.

Main Methods:

  • Density Functional Theory (DFT) calculations were employed to model and compare the energies of core-shell (CS) and non-core-shell (NCS) structures.
  • Calculations focused on 3d transition metals from Sc to Cu as the core (M13) and a Pt42 shell.

Main Results:

  • Co13@Pt42, Ni13@Pt42, and Cu13@Pt42 exhibited greater stability in the CS configuration compared to NCS structures.
  • Sc13Pt42, Ti13Pt42, V13Pt42, Cr13Pt42, Mn13Pt42, and Fe13Pt42 were more stable in NCS configurations.
  • Late 3d transition metals (Co, Ni, Cu) are suitable for stable M13@Pt42 CS particles due to higher electronegativity and smaller atomic size.
  • Oxygen (O2) adsorption occurred at edge and vertex Pt atoms in M13@Pt42 (M=Co, Ni, Cu) CS particles.
  • O2 adsorption energies on these CS catalysts were lower than on pure Pt55, indicating reduced reactivity.

Conclusions:

  • Late 3d transition metals (Co, Ni, Cu) are ideal for forming stable M13@Pt42 core-shell nanoparticles.
  • The core composition significantly impacts the stability and catalytic activity of the Pt shell.
  • These findings suggest potential for developing advanced, less expensive fuel cell catalysts with tailored properties.