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Dihydrogen Binding Affinity of Polyatomic Anions: A DFT Study.

Therese Davis Della1,2, Cherumuttathu H Suresh1,2

  • 1Chemical Sciences and Technology Division, CSIR-National Institute for Interdisciplinary Science and Technology, Thiruvananthapuram, Kerala 695019, India.

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PubMed
Summary

Polyatomic oxohalo anions exhibit a strong affinity for dihydrogen binding, capable of adsorbing up to 24 H2 molecules. This high binding capability suggests potential applications in developing novel hydrogen storage systems.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Chemical Physics

Background:

  • Hydrogen storage is a critical challenge for clean energy technologies.
  • Polyatomic anions are being explored for their potential in molecular interactions and material design.

Purpose of the Study:

  • To investigate the dihydrogen-binding ability of various polyatomic oxohalo anions.
  • To determine the interaction energies and binding capacities of these anions with dihydrogen.
  • To explore the potential of these anions for hydrogen storage applications.

Main Methods:

  • Density functional theory (DFT) calculations using M06L/6-311++G(d,p).
  • Ab initio calculations using CCSD(T)/aug-cc-pVTZ//CCSD/aug-cc-pVDZ.
  • Quantum Theory of Atoms in Molecules (QTAIM) analysis to characterize noncovalent interactions.

Main Results:

  • Oxochloro and oxobromo anions show high affinity for dihydrogen, binding 17-24 H2 molecules.
  • Interaction energies range from 1.4-46.0 kcal/mol, indicating strong binding.
  • Binding affinity decreases with an increasing number of oxygen atoms in the anion.
  • Noncovalent interactions and electron density donation are key to the stability of the complexes.

Conclusions:

  • Polyatomic oxohalo anions possess a very high affinity for dihydrogen binding.
  • These anions show significant promise for the development of advanced hydrogen storage materials.
  • The study provides a theoretical basis for designing efficient hydrogen storage solutions.