Abstract
Pore volume is one of the main properties for the characterization of microporous crystals. It is experimentally measurable, and it can also be obtained from the refined unit cell by a number of computational techniques. In this work, we assess the accuracy and the discrepancies between the different computational methods which are commonly used for this purpose, i.e, geometric, helium, and probe center pore volumes, by studying a database of more than 5000 frameworks. We developed a new technique to fully characterize the internal void of a microporous material and to compute the probe-accessible and -occupiable pore volume. We show that, unlike the other definitions of pore volume, the occupiable pore volume can be directly related to the experimentally measured pore volumes from nitrogen isotherms.
| Original language | English |
|---|---|
| Pages (from-to) | 14529-14538 |
| Number of pages | 10 |
| Journal | Langmuir |
| Volume | 33 |
| Issue number | 51 |
| DOIs | |
| Publication status | Published - 1 Jan 2017 |
| Externally published | Yes |
Funding
The research of D.O. and P.G.B. was supported by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program (Grant Agreement No. 666983, MaGic). S.B. was supported by the National Center of Competence in Research (NCCR), Materials’ Revolution: Computational Design and Discovery of Novel Materials (MARVEL), of the Swiss National Science Foundation (SNSF). M.W. was supported by the Center for Gas Separations Relevant to Clean Energy Technologies, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under Award No. DE-SC0001015 for development of the analytical models used to compare helium and geometric void fractions. M.H. was supported by the Center for Applied Mathematics for Energy Research Applications (CAMERA), funded by the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.
| Funders | Funder number |
|---|---|
| European Union’s Horizon 2020 research and innovation program | |
| U.S. Department of Energy | |
| Office of Science | |
| Basic Energy Sciences | DE-SC0001015 |
| Horizon 2020 Framework Programme | 666983 |
| European Research Council | |
| Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung | |
| National Center of Competence in Research Quantum Science and Technology | |
| Center for Research and Development in Mathematics and Applications | DE-AC02-05CH11231 |