The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
Finding MOFs for Highly Selective CO2/N2 Adsorption Using Materials Screening Based on Efficient Assignment of Atomic Point Charges
Abstract
Electrostatic interactions are a critical factor in the adsorption of quadrupolar species such as CO(2) and N(2) in metal-organic frameworks (MOFs) and other nanoporous materials. We show how a version of the semiempirical charge equilibration method suitable for periodic materials can be used to efficiently assign charges and allow molecular simulations for a large number of MOFs. This approach is illustrated by simulating CO(2) and N(2) adsorption in ~500 MOFs; this is the largest set of structures for which this information has been reported to date. For materials predicted by our calculations to have promising adsorption selectivities, we performed more detailed calculations in which accurate quantum chemistry methods were used to assign atomic point charges, and molecular simulations were used to assess molecular diffusivities and binary adsorption isotherms. Our results identify two MOFs, experimentally known to be stable upon solvent removal, that are predicted to show no diffusion limitations for adsorbed molecules and extremely high CO(2)/N(2) adsorption selectivities for CO(2) adsorption from dry air and from gas mixtures typical of dry flue gas.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cites
Millward, A. R., & Yaghi, O. M. (2005) · Journal of the American Chemical Society · doi:10.1021/ja0570032 · Cited by 2,876
Large-scale screening of hypothetical metal–organic frameworks
Wilmer, C. E., Leaf, M., Lee, C. Y., Farha, O. K., Hauser, B. G., Hupp, J. T., & Snurr, R. Q. (2012) · Nature Chemistry · doi:10.1038/nchem.1192 · Cited by 1,439
Pore size analysis of >250 000 hypothetical zeolites
Haldoupis, E., Nair, S., & Sholl, D. S. (2011) · Physical Chemistry Chemical Physics · doi:10.1039/c0cp02766a · Cited by 89
Self-citation
Cited by
CO2 Capture and Separations Using MOFs: Computational and Experimental Studies
Yu, J., Xie, L.-H., Li, J.-R., Ma, Y., Seminario, J. M., & Balbuena, P. B. (2017) · Chemical Reviews · doi:10.1021/acs.chemrev.6b00626 · Cited by 1,047
Rosen, A. S., Iyer, S. M., Ray, D., Yao, Z., Aspuru-Guzik, A., Gagliardi, L., Notestein, J. M., & Snurr, R. Q. (2021) · Matter · doi:10.1016/j.matt.2021.02.015 · Cited by 538
Materials Synthesis Insights from Scientific Literature via Text Extraction and Machine Learning
Kim, E., Huang, K., Saunders, A., McCallum, A., Ceder, G., & Olivetti, E. (2017) · Chemistry of Materials · doi:10.1021/acs.chemmater.7b03500 · Cited by 473
Metal–organic framework materials for light-harvesting and energy transfer
So, M. C., Wiederrecht, G. P., Mondloch, J. E., Hupp, J. T., & Farha, O. K. (2015) · Chemical Communications · doi:10.1039/c4cc09596k · Cited by 473
High-throughput computational screening of metal–organic frameworks
Colón, Y. J., & Snurr, R. Q. (2014) · Chem. Soc. Rev. · doi:10.1039/c4cs00070f · Cited by 470
Force-Field Prediction of Materials Properties in Metal-Organic Frameworks
Boyd, P. G., Moosavi, S. M., Witman, M., & Smit, B. (2017) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.6b02532 · Cited by 304
Dubbeldam, D., Krishna, R., Calero, S., & Yazaydın, A. Ö. (2012) · Angewandte Chemie International Edition · doi:10.1002/anie.201205040 · Cited by 106
Li, Y., Zhao, J., Cao, X. E., & Li, S. (2026) · Separation and Purification Technology · doi:10.1016/j.seppur.2026.137462 · Cited by 2
Metadata
- Authors
- Haldoupis, E., Nair, S., & Sholl, D. S.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2012-02-28
- Volume
- 134
- Issue
- 9
- Pages
- 4313-4323
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2323599744
- Cited by
- 211
- References
- 3
- FWCI
- 15.38
- Type
- journal article
- Language
- en
- Open access
- closed
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
