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Related Concept Videos

Adsorption Isotherms I01:29

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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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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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Updated: Mar 20, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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CO adsorption on the GaPd(1[combining macron]1[combining macron]1[combining macron]) surface: a comparative DFT study

S Alarcón Villaseca1, S V Levchenko, M Armbrüster

  • 1Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Str. 40, 01187 Dresden, Germany. marc.armbruester@chemie.tu-chemnitz.de.

Physical Chemistry Chemical Physics : PCCP
|May 26, 2016
PubMed
Summary

The hybrid HSE06 functional accurately describes carbon monoxide (CO) adsorption on GaPd surfaces, resolving the "CO adsorption puzzle." Other functionals like LDA and PBE show limitations in predicting adsorption energies and frequencies.

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Area of Science:

  • Surface Science
  • Computational Materials Science
  • Physical Chemistry

Background:

  • Understanding carbon monoxide (CO) adsorption on transition metal surfaces is crucial for catalysis and materials science.
  • The polar (111) surface of the intermetallic compound Gallium Palladium (GaPd) presents a unique system for studying adsorption phenomena.
  • The 'CO adsorption puzzle' highlights challenges in accurately modeling CO bonding on surfaces with transition metals.

Purpose of the Study:

  • To investigate carbon monoxide (CO) adsorption on the polar (111) surface of the GaPd intermetallic compound.
  • To evaluate the performance of various density functional theory (DFT) functionals in describing CO adsorption on this surface.
  • To identify a computational method that accurately reproduces experimental observations.

Main Methods:

  • Utilized ab initio methods with an all-electron full-potential electronic structure approach.
  • Calculated bulk, clean surface, and CO adsorption properties using PW-LDA, GGA-PBE, GGA-RPBE, GGA-revPBE, and HSE06 functionals.
  • Compared first-principles results with existing experimental data.

Main Results:

  • The choice of DFT functional significantly impacts the description of CO adsorption on the GaPd (111) surface.
  • Standard functionals (LDA, PBE) provide only partial agreement with experimental findings, failing to capture the complex bonding.
  • The hybrid HSE06 functional successfully reproduces experimental trends for adsorption energies, vibrational frequencies, and surface-adsorbate interactions.

Conclusions:

  • The hybrid HSE06 functional is recommended for accurate theoretical studies of CO adsorption on GaPd surfaces.
  • This work resolves discrepancies in previous computational studies, contributing to a better understanding of the 'CO adsorption puzzle'.
  • Accurate modeling is essential for predicting and designing materials for catalytic applications involving CO.