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Related Concept Videos

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...
The Debye–Hückel Theory of Electrolyte Solutions01:27

The Debye–Hückel Theory of Electrolyte Solutions

The Debye–Hückel theory, established by Peter Debye and Erich Hückel in 1923, is a fundamental concept in physical chemistry. It provides an understanding of the behavior of strong electrolytes in solution, particularly explaining their deviations from ideal behavior.The theory is based on Coulombic interactions (the attraction or repulsion between charged particles) between ions in solution. In an ionic solution, oppositely charged ions tend to attract each other. This means that cations...
Catalysis02:50

Catalysis

The presence of a catalyst affects the rate of a chemical reaction. A catalyst is a substance that can increase the reaction rate without being consumed during the process. A basic comprehension of a catalysts’ role during chemical reactions can be understood from the concept of reaction mechanisms and energy diagrams.
Catalysis01:27

Catalysis

Catalysis influences the rate of chemical reactions by providing an alternative reaction pathway with lower activation energy. A catalyst speeds up a reaction, but it is not consumed during the process. The fundamental principle of catalysis is the ability of a catalyst to alter the reaction mechanism, often introducing a more efficient pathway than the uncatalyzed process.In a catalyzed reaction, the catalyst participates directly in the reaction mechanism. It interacts with reactants to form...
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...
Theories of Dissolution: The Danckwerts' Model and Interfacial Barrier Model01:09

Theories of Dissolution: The Danckwerts' Model and Interfacial Barrier Model

Various dissolution theories provide insight into the factors that influence the dissolution rate. Danckwerts' Model suggests that turbulence, rather than a stagnant layer, characterizes the dissolution medium at the solid-liquid interface. In this model, the agitated solvent contains macroscopic packets that move to the interface via eddy currents, facilitating the absorption and delivery of the drug to the bulk solution. The regular replenishment of solvent packets maintains the concentration...

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Related Experiment Video

Updated: Jun 5, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

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

Published on: April 12, 2019

Density functional theory in surface chemistry and catalysis.

Jens K Nørskov1, Frank Abild-Pedersen, Felix Studt

  • 1SUNCAT - Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, CA 94025, USA. norskov@stanford.edu

Proceedings of the National Academy of Sciences of the United States of America
|January 12, 2011
PubMed
Summary

Designing heterogeneous catalysts is improving thanks to new insights into transition-metal surface chemistry. Combining theoretical calculations and experimental data is key to advancing this field.

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Last Updated: Jun 5, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Published on: April 12, 2019

In Situ SIMS and IR Spectroscopy of Well-defined Surfaces Prepared by Soft Landing of Mass-selected Ions
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Analysis of Complex Molecules and Their Reactions on Surfaces by Means of Cluster-Induced Desorption/Ionization Mass Spectrometry

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Area of Science:

  • Surface chemistry
  • Heterogeneous catalysis
  • Computational materials science

Background:

  • Understanding reactivity trends at transition-metal surfaces is crucial for catalyst design.
  • Recent theoretical advances have enabled initial successes in in silico catalyst design.

Purpose of the Study:

  • To review the current state of designing heterogeneous catalysts using computational methods.
  • To highlight the importance of integrating theory and experimental data.
  • To identify future challenges in the field.

Main Methods:

  • Review of recent advances in theoretical chemistry.
  • Analysis of case studies in in silico catalyst design.
  • Discussion of the synergy between computational modeling and experimental validation.

Main Results:

  • In silico design of heterogeneous catalysts has been achieved in specific instances.
  • The coupling of theoretical predictions with experimental results is a critical factor for success.

Conclusions:

  • Significant progress has been made in understanding transition-metal surface reactivity.
  • Further integration of theory and experiment is essential for the future development of heterogeneous catalysts.