Hostname: page-component-586b7cd67f-t8hqh Total loading time: 0 Render date: 2024-11-28T12:08:39.059Z Has data issue: false hasContentIssue false
  • English
  • Français

MOFIA: a chemoinformatic webserver for the prediction of CO2 adsorption in metal organic frameworks (MOF)

Published online by Cambridge University Press:  07 February 2013

Michael Fernandez ,
Tom D Daff ,
Nicholas R. Trefiak  and
Tom K. Woo
Michael Fernandez
Affiliation:
Centre for Catalysis Research and Innovation, Department of Chemistry, University of Ottawa, Ottawa, Canada
Tom D Daff
Affiliation:
Centre for Catalysis Research and Innovation, Department of Chemistry, University of Ottawa, Ottawa, Canada
Nicholas R. Trefiak
Affiliation:
Centre for Catalysis Research and Innovation, Department of Chemistry, University of Ottawa, Ottawa, Canada
Tom K. Woo
Affiliation:
Centre for Catalysis Research and Innovation, Department of Chemistry, University of Ottawa, Ottawa, Canada
Get access

Abstract

Nanoporous metal-organic framework (MOF) materials are strong candidates for energy efficient carbon capture and storage (CCS) technologies. A total of ∼20,000 hypothetical MOFs were ab initio screened for CO2 adsorption using grand canonical Monte-Carlo (GCMC) simulations. Novel radial distribution function (RDF) scores were modified for periodic systems to predict the CO2 adsorption of MOFs using chemoinformatic models. The test set predictions yielded accuracies of 0.76 and 0.85 at 0.1 bar and 1 bar, respectively. The models were used to screen a large database for high performing MOFs and the top 100 structures were successfully validated by GCMC simulations. The chemoinformatic predictors of the CO2 adsorption of MOFs are available online at http://titan.chem.uottawa.ca/woolab/MOFIA/#carbondioxide.

Keywords

absorptionorganometallicsimulation
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1523: Symposium QQ – Materials Informatics , 2013 , mrsf12-1523-qq05-08
Copyright
Copyright © Materials Research Society 2013

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

Li, J.-R., Sculley, J., and Zhou, H.-C., Chem. Rev. 112, 869 (2012).10.1021/cr200190sCrossRefGoogle Scholar
Low, J.J., Benin, A.I., Jakubczak, P., Abrahamian, J.F., Faheem, S.A., and Willis, R.R., J. Am. Chem. Soc. 131, 15834 (2009).10.1021/ja9061344CrossRefGoogle Scholar
Vaidhyanathan, R., Iremonger, S.S., Shimizu, G.K.H., Boyd, P.G., Alavi, S., and Woo, T.K., Science 330, 650 (2010).10.1126/science.1194237CrossRefGoogle Scholar
Banerjee, R., Phan, A., Wang, B., Knobler, C., Furukawa, H., O’Keeffe, M., and Yaghi, O.M., Science 319, 939 (2008).10.1126/science.1152516CrossRefGoogle Scholar
Sumida, K., Horike, S., Kaye, S.S., Herm, Z.R., Queen, W.L., Brown, C.M., Grandjean, F., Long, G.J., Dailly, A., and Long, J.R., Chemical Science 1, 184 (2010).10.1039/c0sc00179aCrossRefGoogle Scholar
Düren, T., Bae, Y.-S., and Snurr, R.Q., Chem Soc Rev 38, 1237 (2009).CrossRefGoogle Scholar
Lin, L.-C., Berger, A.H., Martin, R.L., Kim, J., Swisher, J.A., Jariwala, K., Rycroft, C.H., Bhown, A.S., Deem, M.W., Haranczyk, M., and Smit, B., Nat Mater 11, 633 (2012).10.1038/nmat3336CrossRefGoogle Scholar
Keskin, S., van Heest, T.M., and Sholl, D.S., ChemSusChem 3, 879 (2010).10.1002/cssc.201000114CrossRefGoogle Scholar
Livingstone, D., J Chem Inf Comput Sci 40, 195 (2000).10.1021/ci990162iCrossRefGoogle Scholar
Sheridan, R.P., Proceedings of the National Academy of Sciences 86, 8165 (1989).10.1073/pnas.86.20.8165CrossRefGoogle Scholar
Cramer, R.D., Poss, M.A., Hermsmeier, M.A., Caulfield, T.J., Kowala, M.C., and Valentine, M.T., Journal of Medicinal Chemistry 42, 3919 (1999).10.1021/jm990159qCrossRefGoogle Scholar
Wilmer, C.E., Leaf, M., Lee, C.Y., Farha, O.K., Hauser, B.G., Hupp, J.T., and Snurr, R.Q., Nat Chem 4, 83 (2012).CrossRefGoogle Scholar
Campañá, C., Mussard, B., and Woo, T.K., Journal of Chemical Theory and Computation 5, 2866 (2009).10.1021/ct9003405CrossRefGoogle Scholar
Young, C. a. and Goodwin, A.L., Journal of Materials Chemistry 21, 6464 (2011).10.1039/c0jm04415fCrossRefGoogle Scholar
Fernández, M., Caballero, J., Fernández, L., Abreu, J.I., and Garriga, M., J. Mol. Graph. Model. 26, 748 (2007).10.1016/j.jmgm.2007.04.011CrossRefGoogle Scholar