Defect-dependent colossal negative thermal expansion in UiO-66(Hf) metal-organic framework

Abstract

Thermally-densified hafnium terephthalate UiO-66(Hf) is shown to exhibit the strongest isotropic negative thermal expansion (NTE) effect yet reported for a metal-organic framework (MOF). Incorporation of correlated vacancy defects within the framework affects both the extent of thermal densification and the magnitude of NTE observed in the densified product. We thus demonstrate that defect inclusion can be used to tune systematically the physical behaviour of a MOF.

8 pages, 4 figures, revised

References in corpus (1)

• Challenges in first-principles NPT molecular dynamics of soft porous crystals: A case study on MIL-53(Ga)

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• Recent advances in the computational chemistry of soft porous crystals
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