Flexibility in a metal organic framework material controlled by weak dispersion forces: the bistability of MIL-53(Al)

AM Walker, B Civalleri, B Slater, C Mellot-Draznieks, F Corà, CM Zicovich-Wilson, G Román-Pérez, JM Soler, JD Gale

Research output: Contribution to journalArticle (Academic Journal)peer-review

135 Citations (Scopus)

Abstract

DFT calculations reveal that the exceptional, thermally induced density change of the metal–organic framework MIL53(Al) is controlled by a competition between short- and long-range interactions and entropic factors. As shown in the picture (C green, Al cyan, O red, H white), dispersive interactions between the phenyl rings are responsible for stabilizing a narrow-pore form at low temperature. At 325–375 K, vibrational entropy causes the structure to expand markedly, permitting large volumes of light gases to be adsorbed.
Translated title of the contributionFlexibility in a metal organic framework material controlled by weak dispersion forces: the bistability of MIL-53(Al)
Original languageEnglish
Pages (from-to)7501 - 7503
Number of pages2
JournalAngewandte Chemie - International Edition
Volume49
DOIs
Publication statusPublished - 2010

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