Hydrogen storage by physisorption on dodecahydro-closo-dodecaboranes

Area of Science:

• Materials Science
• Physical Chemistry
• Computational Chemistry

Background:

• Dodeca-hydro-closo-dodecaborane (B12H12(2-)) units are explored for hydrogen storage applications.
• Understanding physisorption interactions is crucial for designing efficient hydrogen storage materials.

Purpose of the Study:

• To investigate hydrogen physisorption on dodecahydro-closo-dodecaborane units.
• To evaluate the adsorption energy and its contributing factors.
• To assess the potential of these systems for high-capacity hydrogen storage.

Main Methods:

• Ab initio quantum chemical calculations using Møller-Plesset perturbation theory.
• Inclusion of zero-point energy corrections.
• Theoretical modeling complemented by experimental validation using Cs2B12H12 in a dealuminated faujasite zeolite.

Main Results:

• Adsorption energy is influenced by charge-quadrupole and charge-induced dipole interactions, exceeding typical dispersion forces.
• The energy landscape allows for configurational entropy, reducing stringent adsorption energy requirements.
• Theoretical findings are supported by experimental results.

Conclusions:

• Dodeca-hydro-closo-dodecaborane systems exhibit promising characteristics for hydrogen storage.
• The interplay of adsorption energy and configurational entropy is key to their storage potential.
• Open-architecture materials based on these units could offer substantial hydrogen storage capacity.