Structural, Elastic, Thermal, and Electronic Responses of Small-Molecule-Loaded Metal-Organic Framework Materials


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 H-2, 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.


Includes Supplementary Information.


Organometallic framework, Molecular adsorption, Carbon dioxide, Water

"These theoretical and spectroscopic studies led by T. T., P. C., K. T., and Y. C. were entirely supported by the Department of Energy Grant no. DE-FG02-08ER46491. The nano-indentation measurements led by H. L. and Y. D. were supported by the Department of Energy Nuclear Energy University Program (NEUP) Grant no. 09-416 and NSF ECCS-1307997."


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Canepa, Pieremanuele, Kui Tan, Yingjie Du, Hongbing Lu, et al. 2015. "Structural, elastic, thermal, and electronic responses of small-molecule-loaded metal-organic framework materials." Journal of Materials Chemistry A 3(3): 986-995.