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Functionalized Boranes for Hydrogen Storage
Author(s) -
Pathak Biswarup,
Pradhan Kalpataru,
Hussain Tanveer,
Ahuja Rajeev,
Jena Purusottam
Publication year - 2012
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201100585
Subject(s) - boranes , hydrogen storage , chemistry , density functional theory , molecule , gravimetric analysis , hydrogen , binding energy , metal , computational chemistry , perturbation theory (quantum mechanics) , crystallography , inorganic chemistry , atomic physics , organic chemistry , physics , boron , quantum mechanics
Using density functional theory, the generalized gradient approximation for the exchange‐correlation potential and Møller–Plesset perturbation theory we study the hydrogen uptake of Li‐ and Mg‐doped boranes. Specifically, we calculate the structures and binding energies of hydrogen molecules sequentially attached to LiB 6 H 7 , LiB 12 H 13 , Li 2 B 6 H 6 , Li 2 B 12 H 12, MgB 6 H 6 , and MgB 12 H 12 . Up to three H 2 molecules can be bound quasi‐molecularly to each of the metal cations with binding energies per H 2 molecule ranging between 0.07 eV and 0.27 eV. The corresponding gravimetric densities lie in the range of 3.49 to 12 wt %, not counting the H atoms bound chemically to the B atoms.