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High‐throughput and comprehensive prediction of H 2 adsorption in metal‐organic frameworks under various conditions
Author(s) -
Liu Yu,
Zhao Shuangliang,
Liu Honglai,
Hu Ying
Publication year - 2015
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.14842
Subject(s) - adsorption , metal organic framework , chemistry , langmuir , thermodynamics , high pressure , throughput , nonlinear system , range (aeronautics) , atmospheric temperature range , materials science , chemical engineering , physics , computer science , composite material , engineering , telecommunications , wireless , quantum mechanics
High‐throughput prediction of H 2 adsorption in metal‐organic framework (MOF) materials has been extended from a few specific conditions to the whole T, p space. The prediction is based on a classical density functional theory and has been implemented over 712 MOFs in 441 different conditions covering a wide range. Some testing materials show excellent behavior at low temperatures and obvious improvement at high temperatures compared to conventional MOFs. The structures of the best MOFs at high and low temperatures are totally different. Linear and nonlinear correlations between the two Langmuir parameters have been found at high and low temperatures, respectively. According to the analysis of the excess uptake, we found that the saturated pressure increases along with temperature in the low temperature region but decreases in the high temperature region. © 2015 American Institute of Chemical Engineers AIChE J , 61: 2951–2957, 2015