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Adsorption Sites and Binding Nature of CO2 in Prototypical Metal−Organic Frameworks: A Combined Neutron Diffraction and First-Principles Study
Abstract
We report a detailed study of CO 2 adsorption in two important metal−organic framework (MOF) compounds (Mg-MOF-74 and HKUST-1). In both MOFs, the open metal ions were identified as the primary binding sites through neutron diffraction measurements. The relatively strong metal−CO 2 binding was attributed to an enhanced electrostatic interaction, and vibrational mode analysis shows that the adsorbed CO 2 molecule is strongly attached through one of its oxygen atoms while the rest of the molecule is relatively free. This high orientational disorder is the reason for the large apparent O−C−O bond bending angle derived from diffraction measurements. Our calculations give only a small degree of bond bending, suggesting that the CO 2 adsorption on the open metal site is still largely physisorption. Interestingly, the overall metal−CO 2 binding strength is right in the range which can facilitate both adsorption (CO 2 capture) and desorption (MOF regeneration) under typical flue gas conditions.
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Cited by
Methane Storage in Metal–Organic Frameworks: Current Records, Surprise Findings, and Challenges
Peng, Y., Krungleviciute, V., Eryazici, I., Hupp, J. T., Farha, O. K., & Yildirim, T. (2013) · Journal of the American Chemical Society · doi:10.1021/ja4045289 · Cited by 1,018
Self-citationKökçam-Demir, Ü., Goldman, A., Esrafili, L., Gharib, M., Morsali, A., Weingart, O., & Janiak, C. (2020) · Chemical Society Reviews · doi:10.1039/c9cs00609e · Cited by 895
Competitive I2 Sorption by Cu-BTC from Humid Gas Streams
Sava, D. F., Chapman, K. W., Rodriguez, M. A., Greathouse, J. A., Crozier, P. S., Zhao, H., Chupas, P. J., & Nenoff, T. M. (2013) · Chemistry of Materials · doi:10.1021/cm401762g · Cited by 363
Measurement, Standards, and Data Needs for CO2 Capture Materials: A Critical Review
Espinal, L., Poster, D. L., Wong-Ng, W., Allen, A. J., & Green, M. L. (2013) · Environmental Science & Technology · doi:10.1021/es402622q · Cited by 161
Metadata
- Authors
- Wu, H., Simmons, J. M., Srinivas, G., Zhou, W., & Yildirim, T.
- Venue
- The Journal of Physical Chemistry Letters
- Publisher
- American Chemical Society (ACS)
- Published
- 2010-06-09
- Volume
- 1
- Issue
- 13
- Pages
- 1946-1951
- ISSN
- 1948-7185 (ISSN-L)
- OpenAlex
- W2051345416
- Cited by
- 304
- References
- 0
- FWCI
- 13.98
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Adsorption Sites and Binding Nature of CO2 in Prototypical Metal−Organic Frameworks: A Combined Neutron Diffraction and First-Principles Study. https://app.cochat.ai/papers/10.1021/jz100558r
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- Wu, H., Simmons, J. M., Srinivas, G., Zhou, W., & Yildirim, T. (2010). Adsorption Sites and Binding Nature of CO2 in Prototypical Metal−Organic Frameworks: A Combined Neutron Diffraction and First-Principles Study. The Journal of Physical Chemistry Letters. https://doi.org/10.1021/jz100558r
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