Skip to main content
×
×
Home

Ab initio based large-scale screening of hypothetical MOFs for carbon capture application

  • Thomas D. Daff (a1) and Tom K. Woo (a1)
Abstract

Metal organic frameworks (MOFs) are porous solids that are potential high performance carbon capture materials. We have mined a hypothetical MOF database for structures that have exceptional low-pressure CO2 adsorption properties. We have applied the REPEAT method to generate accurate atomic charges that regenerate the ab initio electrostatic potential. We show that large scale screening at high accuracy is feasible for thousands of structures. We identify promising synthesis targets, like a simple combination of chrysene linker and vanadium inorganic unit, and examine in detail structural features that make better performing MOFs from those that would not be synthesisable. We find that, although screening large numbers of hypothetical structures is necessary to provide experimental targets, there are limitations to the suggestion of using the this database directly for synthesis targets and propose improvements and constraints that should be incorporated into the design of further generations of such a building-block algorithm to reach the accuracy required for high-quality CO2 adsorption simulation.

Copyright
References
Hide All
1 Sumida, K., Rogow, D.L., Mason, J. a, McDonald, T.M., Bloch, E.D., Herm, Z.R., Bae, T.-H., and Long, J.R., Chemical Reviews 112, 724 (2012).
2 Farha, O.K., Wilmer, C.E., Eryazici, I., Hauser, B.G., Parilla, P. a, O’Neill, K., Sarjeant, A. a, Nguyen, S.T., Snurr, R.Q., and Hupp, J.T., Journal of the American Chemical Society 6, (2012).
3 Wilmer, C.E., Leaf, M., Lee, C.Y., Farha, O.K., Hauser, B.G., Hupp, J.T., and Snurr, R.Q., Nature Chemistry 4, 83 (2012).
4 Furukawa, H., Ko, N., Go, Y.B., Aratani, N., Choi, S.B., Choi, E., Yazaydin, a O., Snurr, R.Q., O’Keeffe, M., Kim, J., and Yaghi, O.M., Science (New York, N.Y.) 329, 424 (2010).
5 Campañá, C., Mussard, B., and Woo, T.K., Journal of Chemical Theory and Computation 5, 2866 (2009).
6 Vaidhyanathan, R., Iremonger, S.S., Shimizu, G.K.H., Boyd, P.G., Alavi, S., and Woo, T.K., Science (New York, N.Y.) 330, 650 (2010).
7 Iremonger, S.S., Liang, J., Vaidhyanathan, R., Martens, I., Shimizu, G.K.H., Daff, T.D., Aghaji, M.Z., Yeganegi, S., and Woo, T.K., Journal of the American Chemical Society 133, 20048 (2011).
8 Kizzie, A.C., Wong-Foy, A.G., and Matzger, A.J., Langmuir□: the ACS Journal of Surfaces and Colloids 27, 6368 (2011).
9 Bureekaew, S., Amirjalayer, S., and Schmid, R., Journal of Materials Chemistry 22, 10249 (2012).
10 Park, J., Kim, H., Han, S.S., and Jung, Y., The Journal of Physical Chemistry Letters 3, 826 (2012).
11 Earl, D.J. and Deem, M.W., Industrial & Engineering Chemistry Research 45, 5449 (2006).
12 Hafizovic, J., Bjørgen, M., Olsbye, U., Dietzel, P.D.C., Bordiga, S., Prestipino, C., Lamberti, C., and Lillerud, K.P., Journal of the American Chemical Society 129, 3612 (2007).
13 Wilmer, C.E., Farha, O.K., Bae, Y.-S., Hupp, J.T., and Snurr, R.Q., Energy & Environmental Science (2012).
Recommend this journal

Email your librarian or administrator to recommend adding this journal to your organisation's collection.

MRS Online Proceedings Library (OPL)
  • ISSN: -
  • EISSN: 1946-4274
  • URL: /core/journals/mrs-online-proceedings-library-archive
Please enter your name
Please enter a valid email address
Who would you like to send this to? *
×

Keywords

Metrics

Full text views

Total number of HTML views: 0
Total number of PDF views: 9 *
Loading metrics...

Abstract views

Total abstract views: 173 *
Loading metrics...

* Views captured on Cambridge Core between September 2016 - 17th August 2018. This data will be updated every 24 hours.