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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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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 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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Heterogeneous Catalysis01:22

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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...
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Surface Adsorption Energetics Studied with "Gold Standard" Wave-Function-Based Ab Initio Methods: Small-Molecule

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Domain-based pair natural orbital coupled cluster (DLPNO-CCSD(T)) calculations provide highly accurate ab initio adsorption energetics for surfaces. This method approaches the gold standard accuracy, enabling precise assessment of density functional theory for catalysis and energy applications.

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Area of Science:

  • Quantum Chemistry
  • Materials Science
  • Computational Chemistry

Background:

  • Coupled-cluster theory with single, double, and perturbative triple excitations (CCSD(T)) is the benchmark for accurate electronic structure calculations.
  • Density functional theory (DFT) is widely used for large-scale calculations in catalysis and energy research.
  • Accurate adsorption energetics on surfaces are crucial for understanding and designing materials for chemical applications.

Purpose of the Study:

  • To apply domain-based pair natural orbital coupled cluster (DLPNO-CCSD(T)) with embedded cluster models to compute adsorbate potential energy surfaces.
  • To assess the accuracy of DLPNO-CCSD(T) for prototypical molecule adsorption on the rutile TiO2(110) surface.
  • To evaluate the computational efficiency of DLPNO-CCSD(T) compared to DFT methods.

Main Methods:

  • Utilized domain-based pair natural orbital coupled cluster (DLPNO-CCSD(T)) calculations.
  • Employed embedded cluster models for simulating the rutile TiO2(110) surface.
  • Calculated potential energy surfaces for H2O, NH3, CH4, CH3OH, and CO2 adsorption.

Main Results:

  • DLPNO-CCSD(T) calculations achieved high accuracy (∼99.9% of canonical CCSD(T)) for adsorption energetics, approaching 1 kcal/mol.
  • The method accurately predicted adsorption geometries, including the challenging CO2 adsorption on TiO2(110).
  • Computational efficiency was found to be within one order of magnitude of hybrid DFT calculations.

Conclusions:

  • DLPNO-CCSD(T) with embedded cluster models provides highly accurate ab initio reference data for surface adsorption.
  • This approach validates DFT methods and enhances understanding of surface chemistry.
  • The efficiency of DLPNO-CCSD(T) blurs the line between reference and production computational techniques.