D. Fairen-Jimenez

How Reproducible are Surface Areas Calculated from the BET Equation?

J.W.M. Osterrieth, J. Rampersad, D. Madden, N. Rampal, L. Skoric, B. Connolly, M.D. Allendorf, V. Stavila, J.L Snider, R. Ameloot, J. Marreiros, C. Ania, D. Azevedo, E. Vilarrasa-Garcia, B.F. Santos, X.-H. Bu, Z. Chang, H. Bunzen, N.R. Champness, S.L. Griffin, B. Cheng, R.-B. Lin, B. Coasne, S. Cohen, J.C. Moreton, Y.J. Colón, L. Chen, R. Clowes, F.-X. Coudert, Y. Cui, B. Hou, D.M. D'Alessandro, P.W. Doheny, M. Dincă, C. Sun, C. Doonan, M.T. Huxley, J.D. Evans, P. Falcaro, R. Ricco, O. Farha, K.B. Idrees, T. Islamoglu, P. Feng, H. Yang, R.S. Forgan, D. Bara, S. Furukawa, E. Sanchez, J. Gascon, S. Telalović, S.K. Ghosh, S. Mukherjee, M.R. Hill, M.M. Sadiq, P. Horcajada, P. Salcedo-Abraira, K. Kaneko, R. Kukobat, J. Kenvin, S. Keskin, S. Kitagawa, K.-i. Otake, R.P. Lively, S.J.A. DeWitt, P.L. Llewellyn, B.V. Lotsch, S.T. Emmerling, A.M. Pütz, C. Martí-Gastaldo, N.M. Padial, J. García-Martínez, N. Linares, D. Maspoch, J.A. Suárez del Pino, P.Z. Moghadam, R. Oktavian, R.E. Morris, P.S. Wheatley, J. Navarro, C. Petit, D. Danaci, M.J. Rosseinsky, A.P. Katsoulidis, M. Schroeder, X. Han, S. Yang, C. Serre, G. Mouchaham, D.S. Sholl, R. Thyagarajan, D. Siderius, R.Q. Snurr, R.B. Goncalves, S. Telfer, S.J. Lee, V.P. Ting, J.L. Rowlandson, T. Uemura, T. Iiyuka, M.A. van der Veen, D. Rega, V. Van Speybroeck, S.M.J. Rogge, A. Lamaire, K.S. Walton, L.W. Bingel, S. Wuttke, J. Andreo, O. Yaghi, B. Zhang, C.T. Yavuz, T.S. Nguyen, F. Zamora, C. Montoro, H. Zhou, A. Kirchon, D. Fairen-Jimenez
Advanced Materials
34, 27, 2201502


Porosity and surface area analysis play a prominent role in modern materials science. At the heart of this sits the Brunauer–Emmett–Teller (BET) theory, which has been a remarkably successful contribution to the field of materials science. The BET method was developed in the 1930s for open surfaces but is now the most widely used metric for the estimation of surface areas of micro- and mesoporous materials. Despite its widespread use, the calculation of BET surface areas causes a spread in reported areas, resulting in reproducibility problems in both academia and industry. To prove this, for this analysis, 18 already-measured raw adsorption isotherms were provided to sixty-one labs, who were asked to calculate the corresponding BET areas. This round-robin exercise resulted in a wide range of values. Here, the reproducibility of BET area determination from identical isotherms is demonstrated to be a largely ignored issue, raising critical concerns over the reliability of reported BET areas. To solve this major issue, a new computational approach to accurately and systematically determine the BET area of nanoporous materials is developed. The software, called “BET surface identification” (BETSI), expands on the well-known Rouquerol criteria and makes an unambiguous BET area assignment possible.

Gold Open Access

Structure–Mechanical Stability Relations of Metal-Organic Frameworks via Machine Learning

P.Z. Moghadam, S.M.J. Rogge, A. Li, C.-M. Chow, J. Wieme, N. Moharrami, M. Aragones-Anglada, G. Conduit, D.A. Gomez-Gualdron, V. Van Speybroeck, D. Fairen-Jimenez
1 (1), 219-234


Assessing the mechanical stability of metal-organic frameworks (MOFs) is critical to bring these materials to any application. Here, we derive the first interactive map of the structure-mechanical landscape of MOFs by performing a multi-level computational analysis. First, we used high-throughput molecular simulations for 3,385 MOFs containing 41 distinct network topologies. Second, we developed a freely available machine-learning algorithm to automatically predict the mechanical properties of MOFs. For distinct regions of the high-throughput space, in-depth analysis based on in operando molecular dynamics simulations reveals the loss-of-crystallinity pressure within a given topology. The overarching mechanical screening approach presented here reveals the sensitivity on structural parameters such as topology, coordination characteristics and the nature of the building blocks, and paves the way for computational as well as experimental researchers to assess and design MOFs with enhanced mechanical stability to accelerate the translation of MOFs to industrial applications.

Gold Open Access
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