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Related Concept Videos

Adsorption Isotherms II01:25

Adsorption Isotherms II

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Brunauer, Emmett, and Teller (BET) introduced a theory in 1938 that modified Langmuir's assumptions to explain multilayer physical adsorption. This theory is applicable to Type II isotherms and provides a more realistic picture of adsorption processes. The BET theory assumes a uniform solid surface with localized adsorption sites, where adsorption at one site doesn't affect adsorption at neighboring sites. This theory also allows for the possibility of additional molecules being adsorbed on top...
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Adsorption Isotherms I01:29

Adsorption Isotherms I

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Adsorption isotherms are mathematical models that describe how molecules in a gas or liquid phase interact with surfaces. Two of the most common isotherm models are the Langmuir and Freundlich isotherms, which relate to Type I monolayer chemisorption. The Langmuir model is based on four key assumptions:• Adsorption cannot exceed monolayer coverage.• All surface sites are equivalent.• Molecules adsorb only at vacant sites.• There are no interactions between adsorbed...
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Adsorption of Gases on Solids01:28

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Adsorption is a process where molecules, known as the adsorbates, accumulate on a surface, which is referred to as the adsorbent or substrate. Occurring at the solid-gas interface, this phenomenon is crucial in various scientific and industrial contexts. The reverse of adsorption is desorption.Two types of adsorptions exist: physical (physisorption) and chemical (chemisorption). Physisorption involves gas molecules held to the solid's surface by relatively weak intermolecular van der Waals...
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Ionic Crystal Structures02:42

Ionic Crystal Structures

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Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
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Imperfections in Crystal Structure: Stoichiometric Point Defects01:26

Imperfections in Crystal Structure: Stoichiometric Point Defects

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Schottky defects arise when some lattice points in a crystal, such as those in NaCl, remain unoccupied, creating lattice vacancies without disturbing the overall electrical neutrality of the crystal. This defect is common in ionic crystals where the positive and negative ions are similar in size, as seen in sodium chloride and cesium chloride. The presence of Schottky defects enables the crystal to conduct electricity to a small extent through an ionic mechanism. Electric fields cause nearby...
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Ionic adsorption on the brucite (0001) surface: A periodic electrostatic embedded cluster method study.

Eszter Makkos1, Andrew Kerridge1, Jonathan Austin2

  • 1Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom.

The Journal of Chemical Physics
|December 3, 2016
PubMed
Summary

The periodic electrostatic embedded cluster method (PEECM) accurately models ionic interactions on brucite surfaces. This computational approach offers a reliable alternative to periodic DFT for studying charged species adsorption and substitution in Mg(OH)2 structures.

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Area of Science:

  • Computational materials science
  • Surface chemistry
  • Geochemistry

Background:

  • Brucite (Mg(OH)2) is a key mineral in geological formations and nuclear waste storage.
  • Modeling charged species interactions with mineral surfaces is computationally challenging for periodic DFT.
  • Accurate modeling is crucial for understanding ion behavior in geological environments.

Purpose of the Study:

  • To evaluate the reliability of the periodic electrostatic embedded cluster method (PEECM) for modeling the brucite (0001) surface.
  • To compare PEECM performance against periodic DFT for ionic species interactions.
  • To assess PEECM's suitability for studying Sr2+ and Cs+ adsorption and substitution relevant to nuclear waste.

Main Methods:

  • Density functional theory (DFT) at the generalized gradient approximation (GGA) level.
  • Periodic electrostatic embedded cluster method (PEECM).
  • Comparison with periodic DFT calculations.

Main Results:

  • PEECM accurately describes adsorption energies of s-block cations (Sr2+, Cs+) on brucite with triple-zeta basis sets.
  • PEECM substitution energies for Ca2+ and Sr2+ into brucite closely match periodic DFT results.
  • PEECM shows excellent agreement with periodic DFT for energetic and geometric properties of Sr complexes on brucite.

Conclusions:

  • PEECM is a reliable and potentially more efficient alternative to periodic DFT for modeling ionic interactions on the brucite surface.
  • Two layers in the quantum mechanical part of PEECM are sufficient for accurate substitution energy calculations.
  • PEECM provides accurate adsorption energies and structural parameters, validating its use in geochemical and materials science studies.