Evaluation of the hydrogen-storage capacity of pure H2 and binary H2-THF hydrates with Monte Carlo simulations

Papadimitriou, NI; Tsimpanogiannis, IN; Papaioannou, ATh; Stubos, AK

dc.contributor.author	Papadimitriou, NI	en
dc.contributor.author	Tsimpanogiannis, IN	en
dc.contributor.author	Papaioannou, ATh	en
dc.contributor.author	Stubos, AK	en
dc.date.accessioned	2014-03-01T01:28:20Z
dc.date.available	2014-03-01T01:28:20Z
dc.date.issued	2008	en
dc.identifier.issn	1932-7447	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/18806
dc.subject.classification	Chemistry, Physical	en
dc.subject.classification	Nanoscience & Nanotechnology	en
dc.subject.classification	Materials Science, Multidisciplinary	en
dc.subject.other	Hydrogen	en
dc.subject.other	Monte Carlo methods	en
dc.subject.other	Nonmetals	en
dc.subject.other	Grand canonical Monte Carlo simulations	en
dc.subject.other	Hydrogen storage capacities	en
dc.subject.other	Hydrogen storage	en
dc.title	Evaluation of the hydrogen-storage capacity of pure H2 and binary H2-THF hydrates with Monte Carlo simulations	en
heal.type	journalArticle	en
heal.identifier.primary	10.1021/jp074706s	en
heal.identifier.secondary	http://dx.doi.org/10.1021/jp074706s	en
heal.language	English	en
heal.publicationDate	2008	en
heal.abstract	Grand Canonical Monte Carlo simulations are employed to investigate the hydrogen-storage capacity of pure H2 and binary H2-THF hydrates (both of them are of sil type) at various temperatures, pressures, and THF concentrations. It is found that the storage capacity of pure H2 hydrate could reach 3.0 wt % only at pressures above 380 MPa (at 274 K). Depending on the pressure, the large cavities of this hydrate can accommodate up to four H2 molecules, whereas the small ones are singly occupied even at pressures as high as 450 MPa. For the binary H2-THF hydrate, all large cavities are found to be occupied by a single THF molecule, independent of the THF concentration in the initial solution in a wide range of conditions, with no hydrogen molecules entering the large cavities. Likewise, in the pure H2 hydrate, small cavities are found to be singly occupied over the entire pressure range considered (1-350 MPa). The H2 storage capacity of the binary H2-THF hydrate, at temperatures close to ambient, is estimated to be lower than 1.1 wt %. © 2008 American Chemical Society.	en
heal.publisher	AMER CHEMICAL SOC	en
heal.journalName	Journal of Physical Chemistry C	en
dc.identifier.doi	10.1021/jp074706s	en
dc.identifier.isi	ISI:000257335300051	en
dc.identifier.volume	112	en
dc.identifier.issue	27	en
dc.identifier.spage	10294	en
dc.identifier.epage	10302	en