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October 31, 2024
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Article

Screening of hypothetical metal-organic frameworks for H2 storage

Publicated to: PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 16 (35): 19001-19010 - 2014-01-01 16(35), DOI: 10.1039/c4cp01848f

Authors:

Gomez, DA; Toda, J; Sastre, G
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Affiliations

Univ Distrital Francisco Jose Caldas - Author
Univ Politecn Valencia, CSIC, Inst Tecnol Quim - Author

Abstract

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 79 contain paddle-wheel units) have been selected that meet the gravimetric and volumetric targets at 100 atm and 77 K. Grand Canonical Monte Carlo simulations have been performed to calculate the isotherms and select structures which meet the targets at 50 atm, and also to check the adsorption in the low pressure regime (1 atm). From this a reduced set of 18 structures has been analysed in more detail, regarding not only gravimetric and volumetric uptake but also pore size distribution and pore volume. A few structures with 3% gravimetric uptake at 1 atm and 77 K perform at the best level found so far.
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Keywords

AdsorptionCu(ii)DensityHeatHigh-capacity hydrogenLimitsMonte-carlo simulationsSites

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal PHYSICAL CHEMISTRY CHEMICAL PHYSICS due to its progression and the good impact it has achieved in recent years, according to the agency WoS (JCR), it has become a reference in its field. In the year of publication of the work, 2014, it was in position 32/139, thus managing to position itself as a Q1 (Primer Cuartil), in the category Chemistry, Physical.

Independientemente del impacto esperado determinado por el canal de difusión, es importante destacar el impacto real observado de la propia aportación.

Según las diferentes agencias de indexación, el número de citas acumuladas por esta publicación hasta la fecha 2026-04-03:

  • WoS: 33
  • Scopus: 32
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Impact and social visibility

From the perspective of influence or social adoption, and based on metrics associated with mentions and interactions provided by agencies specializing in calculating the so-called "Alternative or Social Metrics," we can highlight as of 2026-04-03:

  • The use, from an academic perspective evidenced by the Altmetric agency indicator referring to aggregations made by the personal bibliographic manager Mendeley, gives us a total of: 41.
  • The use of this contribution in bookmarks, code forks, additions to favorite lists for recurrent reading, as well as general views, indicates that someone is using the publication as a basis for their current work. This may be a notable indicator of future more formal and academic citations. This claim is supported by the result of the "Capture" indicator, which yields a total of: 41 (PlumX).

With a more dissemination-oriented intent and targeting more general audiences, we can observe other more global scores such as:

  • The Total Score from Altmetric: 1.
  • The number of mentions on the social network X (formerly Twitter): 1 (Altmetric).

It is essential to present evidence supporting full alignment with institutional principles and guidelines on Open Science and the Conservation and Dissemination of Intellectual Heritage. A clear example of this is:

  • The work has been submitted to a journal whose editorial policy allows open Open Access publication.
  • Assignment of a Handle/URN as an identifier within the deposit in the Institutional Repository: http://hdl.handle.net/10251/86849
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Leadership analysis of institutional authors

This work has been carried out with international collaboration, specifically with researchers from: Colombia.

There is a significant leadership presence as some of the institution’s authors appear as the first or last signer, detailed as follows: First Author (Gomez, DA) and Last Author (Sastre, G).

the author responsible for correspondence tasks has been Sastre, G.

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