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Chemical Equilibria: Systematic Approach to Equilibrium Calculations01:21

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Equilibrium calculations for systems involving multiple equilibria are often complex. For example, to calculate the solubility of a sparingly soluble salt in an aqueous solution in the presence of a common ion, one must consider all the equilibria in this solution. Calculations for these systems can be complicated and tedious, so a systematic approach with a series of steps is often helpful. The process is detailed below.
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Ab Initio Calculations for Molecule-Surface Interactions with Chemical Accuracy.

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  • 1Institute of Chemistry, Humboldt University , 10117 Berlin , Germany.

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|November 26, 2019
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A new hybrid quantum method accurately predicts molecule-surface interactions for catalysis and gas storage. This approach combines density functional theory (DFT) with Møller-Plesset perturbation theory (MP2) to achieve chemical accuracy for complex systems.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Surface Science

Background:

  • Understanding complex surface phenomena like heterogeneous catalysis and gas storage in nanoporous materials requires accurate calculations of reaction energies and energy barriers.
  • Traditional quantum chemistry methods struggle with the large system sizes (hundreds of atoms) typical of realistic surface models, while Density Functional Theory (DFT) often lacks the required chemical accuracy.
  • Accurate methods like Coupled Cluster with Single, Double, and perturbative Triple Substitution (CCSD(T)) are computationally too expensive for large systems.

Purpose of the Study:

  • To present a novel hybrid high-level-low-level quantum method that achieves chemical accuracy for molecule-surface interactions.
  • To establish this new method as a reliable tool for ab initio predictions of adsorption and reaction energies, and energy barriers.
  • To provide a benchmark data set for testing the performance of density functionals in molecule-surface interactions.

Main Methods:

  • A hybrid quantum mechanical method combining DFT with dispersion corrections for the entire periodic system and second-order Møller-Plesset perturbation theory (MP2) for the reaction site using mechanical embedding.
  • Inclusion of Coupled Cluster (CC) corrections with Single, Double, and perturbatively treated Triple substitutions (CCSD(T)) for smaller models of the reaction site to validate MP2 accuracy.
  • Application of the multilevel hybrid MP2:DFT-D+ΔCC method to 12 molecule-surface interaction systems, including zeolites, metal-organic frameworks (MOFs), and surfaces like MgO(001).

Main Results:

  • The hybrid MP2:DFT-D+ΔCC method successfully achieves chemical accuracy (within 4 kJ/mol) for the tested molecule-surface interaction systems.
  • Calculations for the methanol-to-olefin process demonstrate agreement with experimental rate constants within chemical accuracy limits.
  • Isotherm predictions for small molecule adsorption in MOFs show high accuracy, with deviations indicating potential sample imperfections in experiments.

Conclusions:

  • The developed hybrid MP2:DFT-D+ΔCC method is a powerful and reliable tool for accurate ab initio predictions of molecule-surface interactions.
  • This method enables accurate predictions for complex surface reactions, previously only possible for small gas-phase systems.
  • The generated data set serves as a valuable resource for evaluating density functionals and understanding molecule-surface interactions in catalysis and gas storage.