A simulation study of hydrogen in metal-organic frameworks

Rocío Bueno-Pérez, Elena García-Pérez, Juan José Gutiérrez-Sevillano, Patrick J. Merkling, Sofía Calero

Research output: Contribution to journalArticleAcademicpeer-review

13 Citations (Scopus)


Molecular simulations have been used to evaluate the effect exerted by metal centres on the adsorption and diffusion of hydrogen in metal-organic frameworks. Simulations were carried out for the MIL-53 (Cr and Al) structures and the isostructural vanadium analogue MIL-47 at room temperature. To validate the models and force fields used in this work, the adsorption isotherms, energies and entropies, and self-diffusivities in Cu-BTC and IRMOF-1 metal-organic frameworks were computed. Using the validated force fields and models, a detailed analysis of the preferential adsorption sites is reported, allowing the energetic contribution in the low-coverage regime (Henry constants and adsorption energies and entropies) to be determined as a function of loading (adsorption isotherms). The influence of each energetic contribution to the charged and uncharged models of hydrogen has also been analyzed.

Original languageEnglish
Pages (from-to)823-835
Number of pages13
JournalAdsorption Science and Technology
Issue number8-9
Publication statusPublished - 1 Nov 2010
Externally publishedYes


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