Hydrogen storage by physisorption on dodecahydro-closo-dodecaboranes

Literature Information

Publication Date 2013-02-19
DOI 10.1039/C3CP43848A
Impact Factor 3.676
Authors

Julia Haug, Guntram Rauhut, Emil Roduner


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Abstract

Hydrogen physisorption on dodecahydro-closo-dodecaborane units is studied using ab initio quantum chemical calculations based on Møller–Plesset perturbation theory. After adding zero-point energy corrections, the adsorption energy due to the charge–quadrupole and the charge-induced dipole interaction is somewhat larger than the more common dispersion interaction with spacer molecules in molecular framework compounds. Furthermore, the energy landscape on the surface of the near-spherical B12H122− permits considerable residual dynamics with corresponding configurational entropy that releases partly the requirements on the magnitude of the adsorption energy. If it can be made fully accessible in an open architecture the system promises an enormous storage capacity. An experimental test for Cs2B12H12 dispersed in the cages of a dealuminated faujasite zeolite amends the theoretical study.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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