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Understanding Trends in CO2 Adsorption in Metal–Organic Frameworks with Open-Metal Sites
Open accessAbstract
Using van der Waals-corrected density functional theory and a local chemical bond analysis, we study and explain trends in the binding between CO2 and open-metal coordination sites within a series of two metal-organic frameworks (MOFs), BTT, and MOF-74 for Ca, Mg, and nine divalent transition-metal cations. We find that Ti and V result in the largest CO2 binding energies and show that for these cations the CO2 binding energies for both structure types are twice the value expected based on pure electrostatics. We associate this behavior with the specific electronic configuration of the divalent cations and symmetry of the metal coordination site upon CO2 binding, which result in empty antibonding orbitals between CO2 and the metal cation. We demonstrate that a chemical bond analysis and electrostatic considerations can be used to predict trends of CO2 binding affinities to MOFs with transition-metal cations.
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Millward, A. R., & Yaghi, O. M. (2005) · Journal of the American Chemical Society · doi:10.1021/ja0570032 · Cited by 2,876
Sumida, K., Horike, S., Kaye, S. S., Herm, Z. R., Queen, W. L., Brown, C. M., Grandjean, F., Long, G. J., Dailly, A., & Long, J. R. (2010) · Chemical Science · doi:10.1039/c0sc00179a · Cited by 347
Cited by
Kökçam-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
van der Waals forces in density functional theory: a review of the vdW-DF method
Berland, K., Cooper, V. R., Lee, K., Schröder, E., Thonhauser, T., Hyldgaard, P., & Lundqvist, B. I. (2015) · Reports on Progress in Physics · doi:10.1088/0034-4885/78/6/066501 · Cited by 847
Self-citationLee, K., Howe, J. D., Lin, L.-C., Smit, B., & Neaton, J. B. (2015) · Chemistry of Materials · doi:10.1021/cm502760q · Cited by 307
Self-citationQuantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks
Odoh, S. O., Cramer, C. J., Truhlar, D. G., & Gagliardi, L. (2015) · Chemical Reviews · doi:10.1021/cr500551h · Cited by 306
Metadata
- Authors
- Poloni, R., Lee, K., Berger, R. F., Smit, B., & Neaton, J. B.
- Venue
- The Journal of Physical Chemistry Letters
- Publisher
- American Chemical Society (ACS)
- Published
- 2014-02-17
- Volume
- 5
- Issue
- 5
- Pages
- 861-865
- ISSN
- 1948-7185 (ISSN-L)
- OpenAlex
- W91239664
- Cited by
- 162
- References
- 2
- FWCI
- 6.91
- Type
- journal article
- Language
- en
- Open access
- green
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- Poloni, R., Lee, K., Berger, R. F., Smit, B., & Neaton, J. B. (2014). Understanding Trends in CO2 Adsorption in Metal–Organic Frameworks with Open-Metal Sites. The Journal of Physical Chemistry Letters. https://doi.org/10.1021/jz500202x
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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