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Related Concept Videos

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 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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Van der Waals Equation01:10

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The ideal gas law is an approximation that works well at high temperatures and low pressures. The van der Waals equation of state (named after the Dutch physicist Johannes van der Waals, 1837−1923) improves it by considering two factors.
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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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Intermolecular Forces03:13

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Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...
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Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.
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Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
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Comparing van der Waals DFT methods for water on NaCl(001) and MgO(001).

Getachew G Kebede1, Daniel Spångberg1, Pavlin D Mitev1

  • 1Department of Chemistry-Ångström, Uppsala University, Box 538, SE-751 21Uppsala, Sweden.

The Journal of Chemical Physics
|February 17, 2017
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Summary
This summary is machine-generated.

This study shows that van der Waals density functionals significantly stabilize water-surface interfaces for NaCl and MgO, with some functionals accurately predicting adsorption energies and water dipole moments.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Surface Science

Background:

  • Understanding water-surface interactions is crucial for various chemical and physical processes.
  • Accurate theoretical modeling of interfaces requires accounting for van der Waals forces.

Purpose of the Study:

  • To investigate the impact of explicit dispersion treatment on water-surface interfaces.
  • To evaluate different van der Waals density functionals for H2O adsorption on NaCl(001) and MgO(001).

Main Methods:

  • Application of various van der Waals density functionals (vdW-DF, vdW-DF2, optPBE-vdW, optB88-vdW, optB86b-vdW, vdW-DF-cx, PBE-TS, PBE-D2).
  • Comparison with the standard PBE functional.
  • Calculation of adsorption energies and water dipole moments.

Main Results:

  • Dispersion-corrected functionals stabilize the water-surface interface by 20%-40% compared to PBE.
  • Water-surface interactions dominate adsorption energy on NaCl(001).
  • Calculated dipole moments show significant increases for adsorbed water molecules.

Conclusions:

  • Van der Waals functionals are essential for accurate modeling of water-surface interactions.
  • optPBE-vdW and vdW-DF-cx functionals show good agreement with experimental adsorption energies.
  • Adsorption leads to substantial changes in water molecule polarity at the interface.