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Related Concept Videos

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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Spin–Spin Coupling: One-Bond Coupling01:17

Spin–Spin Coupling: One-Bond Coupling

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Coupling interactions are strongest between NMR-active nuclei bonded to each other, where spin information can be transmitted directly through the pair of bonding electrons. While nuclei polarize their electrons to the opposite spins, the bonding electron pair has opposite spins. Configurations with antiparallel nuclear spins are expected to be lower in energy. When coupling makes antiparallel states more favorable, J is considered to have a positive value. The one-bond coupling constant, 1J,...
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Ferromagnetism01:31

Ferromagnetism

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Materials like iron, nickel, and cobalt consist of magnetic domains, within which the magnetic dipoles are arranged parallel to each other. The magnetic dipoles are rigidly aligned in the same direction within a domain by quantum mechanical coupling among the atoms. This coupling is so strong that even thermal agitation at room temperature cannot break it. The result is that each domain has a net dipole moment. However, some materials have weaker coupling, and are ferromagnetic at lower...
3.6K
Spin–Spin Coupling Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

1.7K
In bromoethane, the three methyl protons are coupled to the two methylene protons that are three bonds away. In accordance with the n+1 rule, the signal from the methyl protons is split into three peaks with 1:2:1 relative intensities. The methylene protons appear as a quartet, with the relative intensities of 1:3:3:1.
Qualitatively, any spin plus-half nucleus polarizes the spins of its electrons to the minus-half state. Consequently, the paired electron in the hydrogen–carbon bond must...
1.7K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

32.0K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
32.0K
Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)01:20

Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)

2.0K
Two NMR-active nuclei bonded to a central atom can be involved in geminal or two-bond coupling. Geminal coupling is commonly seen between diastereotopic protons in chiral molecules and unsymmetrical alkenes, among others.
The central atom need not be NMR-active because its electrons are affected by the electron polarization of the spin-active atoms. However, spin information is transmitted less effectively than in one-bond coupling, and 2J values are usually weaker than 1J values. The energy of...
2.0K

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Related Experiment Video

Updated: Apr 10, 2026

Visualizing Uniaxial-strain Manipulation of Antiferromagnetic Domains in Fe1+YTe Using a Spin-polarized Scanning Tunneling Microscope
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Visualizing Uniaxial-strain Manipulation of Antiferromagnetic Domains in Fe1+YTe Using a Spin-polarized Scanning Tunneling Microscope

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Strain Modulating Spin-Selective Charge Transfer Mechanism To Improve OER Kinetics in 2D Fe3GeTe2.

Wentao Wu1, Baojuan Xin1,2, Hao-Bo Li3,4

  • 1Department of Micro/Nano Electronics, Tianjin Key Laboratory of Efficient Utilization of Solar Energy Engineering Research Center of Thin Film Optoelectronics Technology (Ministry of Education), National Key Laboratory of Semiconductor Laser, Nankai University, Tianjin 300350, China.

ACS Applied Materials & Interfaces
|April 8, 2026
PubMed
Summary

Spin-polarized charge transfer in the oxygen evolution reaction (OER) is clarified. A dual-site mechanism on Fe3GeTe2, enhanced by tensile strain, offers a spin-selective pathway for efficient O2 production.

Keywords:
OER electrocatalystelectronic structurefirst-principles calculationslattice strainspin-selective charge transfer

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Tuning Oxide Properties by Oxygen Vacancy Control During Growth and Annealing
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Area of Science:

  • Materials Science
  • Electrochemistry
  • Quantum Chemistry

Background:

  • Spin-polarized charge transfer is crucial for the oxygen evolution reaction (OER).
  • The precise mechanism of spin-polarized charge transfer in OER remains unclear.
  • 2D ferromagnetic materials offer potential for advanced electrocatalysis.

Purpose of the Study:

  • To elucidate the mechanism of OER on 2D ferromagnetic Fe3GeTe2.
  • To investigate the role of spin-polarized charge transfer in OER.
  • To explore the effect of tensile strain on OER activity and mechanism.

Main Methods:

  • First-principles calculations were employed to study OER on Fe3GeTe2.
  • The study analyzed reaction pathways, overpotentials, and energy barriers.
  • The influence of tensile strain on electronic structure and reaction kinetics was investigated.

Main Results:

  • OER on Fe3GeTe2 predominantly follows a dual-site mechanism with significantly reduced overpotential (0.34 V) compared to a single-site route (0.80 V).
  • Tensile strain enhances OER activity by lowering the O-O coupling barrier to 0.45 eV at 5% strain.
  • A spin-selective charge transfer process was identified, maintaining spin alignment throughout electron transfer for efficient O-O bond formation.

Conclusions:

  • The dual-site mechanism on Fe3GeTe2, facilitated by spin-selective charge transfer, lowers both thermodynamic and kinetic barriers for OER.
  • Tensile strain strengthens spin polarization, promoting electron transfer and facilitating spin-triplet O2 formation.
  • Findings provide fundamental insights for designing high-performance spin-polarized electrocatalysts for OER.