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Related Concept Videos

Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

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...
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
Valence Bond Theory02:42

Valence Bond Theory

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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VSEPR Theory for Determination of Electron Pair Geometries
Hybridization of Atomic Orbitals I03:24

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The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...

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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Modeling the noble metal/TiO2 (110) interface with hybrid DFT functionals: a periodic electrostatic embedded cluster

Salai Cheettu Ammal1, Andreas Heyden

  • 1Department of Chemical Engineering, University of South Carolina, 301 S. Main St., Columbia, South Carolina 29208, USA.

The Journal of Chemical Physics
|November 2, 2010
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Platinum (Pt) clusters significantly enhance the reducibility of titanium dioxide (TiO2) surfaces by strengthening chemical bonds. This study highlights the role of Hartree-Fock exchange in understanding these interactions and improving TiO2 surface models.

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Area of Science:

  • Materials Science
  • Surface Chemistry
  • Computational Chemistry

Background:

  • Understanding metal-support interactions is crucial for catalysis.
  • Rutile TiO(2) (110) is a widely studied surface in oxidation and reduction reactions.
  • The electronic structure of metal clusters influences their interaction with oxide surfaces.

Purpose of the Study:

  • To investigate the interaction of gold (Au) and platinum (Pt) clusters with stoichiometric and reduced rutile TiO(2) (110) surfaces.
  • To evaluate the effect of Hartree-Fock exchange on describing interfacial bonding and TiO(2) reducibility.
  • To assess the performance of periodic embedded cluster models for these systems.

Main Methods:

  • Periodic slab and periodic electrostatic embedded cluster models were employed.
  • Density Functional Theory (DFT) calculations, including hybrid functionals like PBE0, were used.
  • Adsorption energies and oxygen vacancy formation energies were computed.

Main Results:

  • Pt clusters exhibit stronger interactions with TiO(2) (110) compared to Au clusters.
  • Pt clusters enhance TiO(2) reducibility by lowering oxygen vacancy formation energy.
  • Hartree-Fock exchange accurately describes electronic structure changes and their impact on reducibility.
  • Periodic embedded cluster models, with PBE0, successfully predict charge localization at oxygen vacancies.

Conclusions:

  • Platinum clusters are more effective than gold clusters in modifying TiO(2) surface properties.
  • Computational models incorporating Hartree-Fock exchange provide accurate insights into metal-TiO(2) interfaces.
  • The findings support the use of cluster models for predicting catalytic activity on oxide surfaces.