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Computational and Experimental Studies on the Adsorption of CO, N2, and CO2on Mg-MOF-74
Abstract
Adsorption of carbon monoxide, dinitrogen, and carbon dioxide on the porous metal−organic framework Mg-MOF-74 was investigated by means of a combined methodology comprising variable-temperature infrared spectroscopy and ab initio periodic DFT-D calculations using the CRYSTAL code. Both CO and N 2 were found to form nearly linear (Mg 2+ ···CO and Mg 2+ ···NN) adsorption complexes, in contrast with CO 2, which forms an angular Mg 2+ ···OCO complex. From IR spectra recorded at a variable-temperature, the standard adsorption enthalpy (Δ H 0 ) was found to be −29, −21, and −47 kJ mol −1 for CO, N 2, and CO 2, respectively. Calculated values of Δ H 0, including an empirical correction for dispersion forces, resulted to be in a reasonably good agreement with those experimentally obtained. Calculations also showed the very significant role played by dispersion forces, which account for about one-half of the adsorption enthalpy for each of the three adsorbates, CO, N 2, and CO 2 . The results are discussed in the broader context of the adsorption of the same gases on other MOFs and also on zeolites.
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Metadata
- Authors
- Valenzano, L., Civalleri, B., Chavan, S., Palomino, G. T., Areán, C. O., & Bordiga, S.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2010-06-03
- Volume
- 114
- Issue
- 25
- Pages
- 11185-11191
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2018664638
- Cited by
- 358
- References
- 64
- FWCI
- 16.50
- Type
- journal article
- Language
- en
- Open access
- closed
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