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Related Concept Videos

Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

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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...
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Organometallic compounds are compounds that contain a carbon–metal bond. Carbon belongs to an organyl group like alkyl, aryl, allyl, or benzyl groups. The metal can be from Group I or Group II of the periodic table, a transition metal, or a semimetal.
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Properties of Transition Metals02:58

Properties of Transition Metals

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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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According to the theory of resonance, if two or more Lewis structures with the same arrangement of atoms can be written for a molecule, ion, or radical, the actual distribution of electrons is an average of that shown by the various Lewis structures.
Resonance Structures and Resonance Hybrids
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Electronic Structure of Atoms02:28

Electronic Structure of Atoms

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An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum...
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The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
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Tuning Oxide Properties by Oxygen Vacancy Control During Growth and Annealing
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Electronic Structure-Based Descriptors for Oxide Properties and Functions.

Livia Giordano1, Karthik Akkiraju2, Ryan Jacobs3

  • 1Research Laboratory of Electronics, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139, United States.

Accounts of Chemical Research
|January 20, 2022
PubMed
Summary
This summary is machine-generated.

Developing earth-abundant catalysts is key for renewable energy storage. The oxygen 2p band center effectively predicts oxide catalyst activity, accelerating the discovery of efficient materials for energy applications.

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Area of Science:

  • Materials Science
  • Catalysis
  • Renewable Energy

Background:

  • Transitioning to renewable energy necessitates efficient energy storage solutions.
  • Current catalysts often rely on expensive, rare elements like platinum.
  • Developing earth-abundant catalysts is crucial for widespread adoption of new technologies.

Purpose of the Study:

  • To explore the oxygen 2p band center as a descriptor for oxide chemical properties.
  • To demonstrate its utility in predicting catalytic activity for energy storage applications.
  • To provide a framework for accelerating catalyst discovery using this descriptor.

Main Methods:

  • Analysis of the electronic structure of oxides.
  • Correlation of the oxygen 2p band center position with bulk and surface properties.
  • Validation of the descriptor across various materials and reaction types.

Main Results:

  • The oxygen 2p band center linearly correlates with oxide redox properties.
  • This descriptor effectively predicts catalytic activity for reactions like oxygen electrocatalysis.
  • The descriptor shows potential for generalization to non-oxide materials.

Conclusions:

  • The oxygen 2p band center is a powerful descriptor for oxide catalytic activity.
  • This approach accelerates the design and discovery of efficient, earth-abundant catalysts.
  • Future work can leverage material databases and machine learning to refine predictions.