High Pressure Insertion of Dense H2 into a Model Zeolite

Wan Xu, Xiao-Di Liu, Miriam Pena Alvarez, Hua-Chao Jiang, Philip Dalladay-Simpson, Benoit Coasne, Julien Haines, Eugene Gregoryanz, Mario Santoro

Research output: Contribution to journalArticlepeer-review


Our combined high-pressure synchrotron X-ray diffraction and Monte Carlo modeling studies show super-filling of the zeolite, and computational results suggest an occupancy by a maximum of nearly two inserted H2 molecules per framework unit, which is about twice that observed in gas hydrates. Super-filling prevents amorphization of the host material up to at least 60 GPa, which is a record pressure for zeolites and also for any group IV element being in full 4-fold coordination, except for carbon. We find that the inserted H2 forms an exotic topologically constrained glassy-like form, otherwise unattainable in pure hydrogen. Raman spectroscopy on confined H2 shows that the microporosity of the zeolite is retained over the entire investigated pressure range (up to 80 GPa) and that intermolecular interactions share common aspects with bulk hydrogen, while they are also affected by the zeolite framework.
Original languageEnglish
Pages (from-to)7511-7517
Number of pages7
JournalJournal of Physical Chemistry C
Issue number13
Early online date29 Mar 2021
Publication statusPublished - 8 Apr 2021


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