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@article{1527616,
author = {Zarabadi Poor, Pezhman and Marek, Radek},
article_location = {USA},
article_number = {18},
doi = {http://dx.doi.org/10.1021/acsami.8b15684},
keywords = {metal-organic framework;gas separation;computational screening},
language = {eng},
issn = {1944-8244},
journal = {ACS Applied Materials & Interfaces},
title = {Comment on “Database for CO2 Separation Performances of MOFs Based on Computational Materials Screening”},
url = {https://pubs.acs.org/doi/10.1021/acsami.8b15684},
volume = {11},
year = {2019}
}
TY - JOUR
ID - 1527616
AU - Zarabadi Poor, Pezhman - Marek, Radek
PY - 2019
TI - Comment on “Database for CO2 Separation Performances of MOFs Based on Computational Materials Screening”
JF - ACS Applied Materials & Interfaces
VL - 11
IS - 18
SP - 16261-16265
EP - 16261-16265
PB - ACS Publications
SN - 19448244
KW - metal-organic framework;gas separation;computational screening
UR - https://pubs.acs.org/doi/10.1021/acsami.8b15684
L2 - https://pubs.acs.org/doi/10.1021/acsami.8b15684
N2 - The established criteria for identifying MOF vs non-MOF structures among what will soon be one million CSD entries and for applying scripts to remove “solvent” are very useful and effective. However, the procedure for removing “solvent” should be checked carefully for possible faults that could result in systems suffering from a loss of structural integrity or other deficiencies. Therefore, careful structural analysis is still needed to validate and scrutinize the final set of top MOF candidates, as demonstrated in this account. This procedure must include discarding all structures that lack structural integrity after “solvent” has been removed, reliable treatment of the coordinated “solvent” molecules, and justified treatment of the charge-compensating ions. In our opinion, the abovementioned types of structures should be removed from the list of promising materials because their numerical data are not conclusive.
ER -
ZARABADI POOR, Pezhman a Radek MAREK. Comment on “Database for CO2 Separation Performances of MOFs Based on Computational Materials Screening”. \textit{ACS Applied Materials \&{} Interfaces}. USA: ACS Publications, 2019, roč.~11, č.~18, s.~16261-16265. ISSN~1944-8244. Dostupné z: https://dx.doi.org/10.1021/acsami.8b15684.
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