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Related Concept Videos

Van der Waals Interactions01:24

Van der Waals Interactions

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.
Metal-Ligand Bonds02:51

Metal-Ligand Bonds

The hemoglobin in the blood, the chlorophyll in green plants, vitamin B-12, and the catalyst used in the manufacture of polyethylene all contain coordination compounds. Ions of the metals, especially the transition metals, are likely to form complexes.
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...
Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation04:01

Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation

Thus far, the ideal gas law, PV = nRT, has been applied to a variety of different types of problems, ranging from reaction stoichiometry and empirical and molecular formula problems to determining the density and molar mass of a gas. However, the behavior of a gas is often non-ideal, meaning that the observed relationships between its pressure, volume, and temperature are not accurately described by the gas laws.
Van der Waals Equation01:10

Van der Waals Equation

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.
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...
Adsorption of Gases on Solids01:28

Adsorption of Gases on Solids

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...
Valence Bond Theory02:42

Valence Bond Theory

Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...

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Synthesis and Characterization of Functionalized Metal-organic Frameworks
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Synthesis and Characterization of Functionalized Metal-organic Frameworks

Published on: September 5, 2014

CO2 capture by metal-organic frameworks with van der Waals density functionals.

Roberta Poloni1, Berend Smit, Jeffrey B Neaton

  • 1Department of Chemical and Biomolecular Engineering, University of California, Berkeley, Berkeley, California 94720, USA.

The Journal of Physical Chemistry. A
|April 24, 2012
PubMed
Summary

Accurate prediction of carbon dioxide (CO2) adsorption in metal-organic frameworks (MOFs) is crucial. This study finds that specific van der Waals density functionals (vdW-DFs) offer a computationally efficient and accurate method for predicting CO2 binding energies in MOFs.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Physical Chemistry

Background:

  • Accurate modeling of gas adsorption in metal-organic frameworks (MOFs) is essential for applications like carbon capture.
  • Dispersive interactions play a significant role in the binding of small molecules like carbon dioxide (CO2) within MOFs.
  • Standard density functional theory (DFT) methods often struggle to accurately capture these van der Waals forces.

Purpose of the Study:

  • To investigate the impact of dispersive interactions on CO2 structure and binding within Mg-MOF74 and Ca-BTT.
  • To evaluate the performance of various van der Waals density functionals (vdW-DFs) and semiempirical corrections for CO2-MOF systems.
  • To identify computationally efficient methods that achieve chemical accuracy in predicting CO2 adsorption enthalpies.

Main Methods:

  • Density functional theory (DFT) calculations were performed.
  • Calculations included standard gradient-corrected functionals (PBE) and five vdW-DFs, alongside semiempirical pairwise corrections (e.g., PBE+D2).
  • The study focused on CO2 adsorption within Mg-MOF74 and Ca-BTT metal-organic frameworks.

Main Results:

  • Different vdW-DFs showed a significant spread (approx. 50% or 20 kJ/mol) in CO2-MOF binding energies, exceeding thermal contributions.
  • Two specific vdW-DFs (vdW-DF and vdW-DF2) demonstrated excellent agreement with experimental adsorption enthalpies (within kJ/mol) for Mg-MOF74.
  • PBE underestimated adsorption enthalpies by ~50%, while vdW-DF, PBE+D2, and vdW-DF2 results closely matched the experimental value of 40 kJ/mol for Mg-MOF74.

Conclusions:

  • Parameter-free and computationally efficient vdW-DFs (specifically vdW-DF and vdW-DF2) accurately predict CO2 adsorption enthalpies in MOFs.
  • These methods offer a reliable alternative to more computationally expensive quantum chemistry or many-body approaches for CO2-MOF systems.
  • The findings suggest that similar predictive accuracy can be achieved for other BTT-type MOFs and molecular adsorbate systems.