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Related Concept Videos

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.
Water: A Bronsted-Lowry Acid and Base02:30

Water: A Bronsted-Lowry Acid and Base

The reaction between a Brønsted-Lowry acid and water is called acid ionization. For example, when hydrogen fluoride dissolves in water and ionizes, protons are transferred from hydrogen fluoride molecules to water molecules, yielding hydronium ions and fluoride ions:
Formation of Complex Ions03:45

Formation of Complex Ions

A type of Lewis acid-base chemistry involves the formation of a complex ion (or a coordination complex) comprising a central atom, typically a transition metal cation, surrounded by ions or molecules called ligands. These ligands can be neutral molecules like H2O or NH3, or ions such as CN− or OH−. Often, the ligands act as Lewis bases, donating a pair of electrons to the central atom. These types of Lewis acid-base reactions are examples of a broad subdiscipline called coordination...
Acid-Catalyzed Hydration of Alkenes02:45

Acid-Catalyzed Hydration of Alkenes

Alkenes react with water in the presence of an acid to form an alcohol. In the absence of acid, hydration of alkenes does not occur at a significant rate, and the acid is not consumed in the reaction. Therefore, alkene hydration is an acid-catalyzed reaction.
Aldehydes and Ketones with Water: Hydrate Formation01:20

Aldehydes and Ketones with Water: Hydrate Formation

An oxygen-based nucleophile, like water, can undergo addition reactions with aldehydes and ketones. The reaction leads to the formation of hydrates, also referred to as 1,1-diols or geminal diols.
The formation of hydrates is a reversible reaction. Hydrate formation is influenced by steric and electronic factors accompanying the alkyl substituents on the carbonyl group: The rate of hydrate formation increases with a decrease in the number of alkyl groups attached to the carbonyl carbon. Hence,...
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...

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Preparation and Use of Photocatalytically Active Segmented Ag|ZnO and Coaxial TiO2-Ag Nanowires Made by Templated Electrodeposition
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Catalytic water formation on platinum: a first-principles study.

A Michaelides1, P Hu

  • 1School of Chemistry, The Queen's University of Belfast, Belfast BT9 5AG, UK.

Journal of the American Chemical Society
|July 18, 2001
PubMed
Summary

Water formation on platinum is complex. Density functional theory reveals that while initial O hydrogenation is slow, water acts as an autocatalyst, facilitating subsequent steps via disproportionation reactions.

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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

Area of Science:

  • Surface science
  • Catalysis
  • Computational chemistry

Background:

  • The hydrogenation of oxygen (O) to water (H2O) on platinum is a fundamental catalytic process.
  • Despite its apparent simplicity, the reaction mechanism remains a subject of debate.

Purpose of the Study:

  • To investigate the microscopic reaction pathways for elementary steps in O hydrogenation on platinum using computational methods.
  • To elucidate the role of intermediates and alternative reaction routes in water formation.

Main Methods:

  • Density functional theory (DFT) with gradient corrections was employed.
  • Microscopic reaction pathways and energy barriers for key elementary steps were calculated.

Main Results:

  • H2O formation from chemisorbed O and H atoms is highly activated, with the initial H addition to O (forming OH) being the rate-limiting step (approx. 1 eV barrier).
  • Subsequent hydrogenation of OH to H2O is facile (approx. 0.2 eV barrier).
  • Disproportionation reactions involving H2O and O offer lower activation barriers for OH formation, indicating H2O acts as an autocatalyst.
  • The 2:1 H2O:O disproportionation is kinetically and thermodynamically favored over the 1:1 stoichiometry.

Conclusions:

  • Water (H2O) acts as an autocatalyst in its own formation on platinum, particularly via 2:1 disproportionation.
  • A mixed OH and H2O overlayer is a likely key intermediate at low temperatures.
  • Proton-transfer mechanisms likely facilitate the final hydrogenation step to H2O.