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Unconventional mechanical and thermal behaviours of MOF CALF-20.


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.

SUBMITTER: Fan D 

PROVIDER: S-EPMC11021538 | biostudies-literature | 2024 Apr

REPOSITORIES: biostudies-literature

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Unconventional mechanical and thermal behaviours of MOF CALF-20.

Fan Dong D   Naskar Supriyo S   Maurin Guillaume G  

Nature communications 20240416 1


CALF-20 was recently identified as a benchmark sorbent for CO<sub>2</sub> 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 demo  ...[more]

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