Role of alkaline earth metal cations in improving the hydrogen-storage capacity of polyhydroxy adamantane: a DFT study

Gopalsamy, K. ; Subramanian, V. (2016) Role of alkaline earth metal cations in improving the hydrogen-storage capacity of polyhydroxy adamantane: a DFT study The Journal of Physical Chemistry C, 120 (36). pp. 19932-19941. ISSN 1932-7447

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Official URL: http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b034...

Related URL: http://dx.doi.org/10.1021/acs.jpcc.6b03419

Abstract

The hydrogen-storage (H-storage) capacities of different polyhydroxy adamantanes or adamantanols coordinated (dressed or doped) with alkaline earth metal cations (Mg2+ and Ca2+) have been studied using the density functional theory (DFT) method. The complex coordinated with one Mg2+ cation adsorbs a four H2 molecules with a binding energy (BE) of 19.98 kcal/mol, whereas the complex coordinated with one Ca2+ cation adsorbs a maximum of six H2 molecules with a BE of 21.59 kcal/mol. The maximum number of metal cations that can be anchored to polyhydroxy adamantane is four. The complexes dressed with four Mg2+ and Ca2+ cations adsorb maxima of 16 and 24 H2 molecules, respectively. The gravimetric densities of the corresponding complexes are 8.4 and 10.4 wt %, respectively. The results reinforce the idea that the creation of a number of open metal sites on adamantanols enhances their hydrogen-storage capacities and also their binding energies.

Item Type:Article
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ID Code:106829
Deposited On:01 Dec 2017 12:28
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