Structural, elastic, thermal, and electronic responses of small-molecule-loaded metal–organic framework materials

Abstract

We combine infrared spectroscopy, nano-indentation measurements, and ab initio simulations to study the evolution of structural, elastic, thermal, and electronic responses of the metal–organic framework MOF-74-Zn when loaded with H₂, CO₂, CH₄, and H₂O. We find that molecular adsorption in this MOF triggers remarkable responses in all these properties of the host material, with specific signatures for each of the guest molecules. With this comprehensive study, we are able to clarify and correlate the underlying mechanisms regulating these responses with changes of physical and chemical environments. Our findings suggest that metal–organic framework materials in general, and MOF-74-Zn in particular, can be very promising materials for novel transducers and sensor applications, including highly selective small-molecule detection in gas mixtures.