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Screening of hypothetical metal-organic frameworks for H2 storage

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Screening of hypothetical metal-organic frameworks for H2 storage

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Gomez, DA.; Toda-Calderón, J.; Sastre Navarro, GI. (2014). Screening of hypothetical metal-organic frameworks for H2 storage. Physical Chemistry Chemical Physics. 16(35):19001-19010. doi:10.1039/c4cp01848f

Por favor, use este identificador para citar o enlazar este ítem: http://hdl.handle.net/10251/86849

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Title: Screening of hypothetical metal-organic frameworks for H2 storage
Author:
UPV Unit: Universitat Politècnica de València. Instituto Universitario Mixto de Tecnología Química - Institut Universitari Mixt de Tecnologia Química
Issued date:
Abstract:
[EN] Computational screening throughout a database containing similar to 138000 metal-organic frameworks (MOFs) has been performed to select candidate structures for hydrogen storage. A total of 231 structures (of which ...[+]
Subjects: Monte-Carlo simulation , High-capacity hidrogen , Adsorption , Sites , Density , Cu(II) , Limits , Heat
Copyrigths: Cerrado
Source:
Physical Chemistry Chemical Physics. (issn: 1463-9076 ) (eissn: 1463-9084 )
DOI: 10.1039/c4cp01848f
Publisher:
Royal Society of Chemistry
Publisher version: http://doi.org/10.1039/c4cp01848f
Thanks:
We thank Ministerio de Ciencia e Innovacion of Spain for funding through projects MAT2007-64682, the excellence programme Severo Ochoa (SEV-2012-0267), and the SVP-2013-067662 PhD scholarship to J.T. We thank Centro de ...[+]
Type: Artículo

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