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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...
Heterogeneous Catalysis01:22

Heterogeneous Catalysis

Heterogeneous catalysis involves a catalyst in a different phase from the reactants. It is a process where the catalyst and the reactants are in distinct phases, typically solid and gas or liquid.Most heterogeneous catalysts are metals, metal oxides, or acids. The list includes transition metals like iron (Fe), cobalt (Co), nickel (Ni), palladium (Pd), platinum (Pt), chromium (Cr), manganese (Mn), tungsten (W), silver (Ag), and copper (Cu). These metals possess partially vacant d orbitals that...
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,...
Molecular Models02:00

Molecular Models

Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
Molecular Geometry and Dipole Moments02:36

Molecular Geometry and Dipole Moments

The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:

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Updated: Jun 17, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Modelling catalyst surfaces using DFT cluster calculations.

Izabela Czekaj1, Jörg Wambach1, Oliver Kröcher1

  • 1Energy Department, Paul Scherrer Institute, 5232 Villigen PSI, Switzerland.

International Journal of Molecular Sciences
|January 9, 2010
PubMed
Summary

This study uses density functional theory (DFT) to investigate industrially important catalysts like TiO(2) and Ni/Al(2)O(3). Theoretical insights into catalyst structure, stability, and reactivity are combined with experimental data.

Keywords:
DFTcluster modelin situ DRIFTSin situ XPSmetal-support interactionsreaction mechanism

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Last Updated: Jun 17, 2026

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Analysis of Complex Molecules and Their Reactions on Surfaces by Means of Cluster-Induced Desorption/Ionization Mass Spectrometry

Published on: March 1, 2020

Area of Science:

  • Materials Science
  • Catalysis
  • Surface Chemistry

Background:

  • Industrially relevant catalysts like titanium dioxide (TiO(2)), gamma-alumina (gamma-Al(2)O(3)), vanadium-tungsten-titanium oxides (V(2)O(5)-WO(3)-TiO(2)), and nickel on alumina (Ni/Al(2)O(3)) are crucial for chemical processes.
  • Understanding the surface structure, metal cluster stability, and reactivity of these catalysts is essential for optimizing their performance.
  • Catalyst poisoning significantly impacts industrial applications, necessitating studies on its effects.

Purpose of the Study:

  • To review recent theoretical density functional theory (DFT) cluster studies on industrially significant catalysts.
  • To discuss the surface structure, metal cluster stability, and reactivity of these catalytic materials.
  • To demonstrate the integration of theoretical DFT findings with experimental techniques like diffuse reflectance infrared Fourier transform spectroscopy (DRIFT) and X-ray photoelectron spectroscopy (XPS).

Main Methods:

  • Theoretical density functional theory (DFT) cluster calculations were employed to model catalyst surfaces and metal clusters.
  • Analysis of surface structure, stability, and reactivity of various metal oxides and supported metal catalysts.
  • Correlation of theoretical results with experimental data obtained from DRIFT and XPS.

Main Results:

  • Detailed insights into the surface structure and stability of metal oxide supports (TiO(2), gamma-Al(2)O(3)).
  • Characterization of the structure and stability of metal clusters (e.g., Ni) on oxide supports.
  • Understanding of catalytic surface reactivity and the impact of poisoning on catalyst behavior.
  • Successful integration of DFT theoretical studies with experimental DRIFT and XPS data.

Conclusions:

  • Theoretical DFT studies provide valuable understanding of catalyst structure, stability, and reactivity.
  • The combination of theoretical modeling and experimental techniques like DRIFT and XPS enhances catalyst characterization.
  • This approach aids in the design and optimization of industrial catalysts, including their resistance to poisoning.