Unconventional mechanical and thermal behaviours of MOF CALF-20

Dong Fan, Supriyo Naskar and Guillaume Maurin ()
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Dong Fan: ENSCM
Supriyo Naskar: ENSCM
Guillaume Maurin: ENSCM

Nature Communications, 2024, vol. 15, issue 1, 1-9

Abstract: Abstract CALF-20 was recently identified as a benchmark sorbent for CO2 capture at the industrial scale, however comprehensive atomistic insight into its mechanical/thermal properties under working conditions is still lacking. In this study, we developed a general-purpose machine-learned potential (MLP) for the CALF-20 MOF framework that predicts the thermodynamic and mechanical properties of the structure at finite temperatures within first-principles accuracy. Interestingly, CALF-20 was demonstrated to exhibit both negative area compression and negative thermal expansion. Most strikingly, upon application of the tensile strain along the [001] direction, CALF-20 was shown to display a distinct two-step elastic deformation behaviour, unlike typical MOFs that undergo plastic deformation after elasticity. Furthermore, this MOF was shown to exhibit a fracture strain of up to 27% along the [001] direction at room temperature comparable to that of MOF glasses. These abnormal thermal and mechanical properties make CALF-20 as attractive material for flexible and stretchable electronics and sensors.

Date: 2024
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DOI: 10.1038/s41467-024-47695-6

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