Journal
AICHE JOURNAL
Volume 61, Issue 9, Pages 2951-2957Publisher
WILEY-BLACKWELL
DOI: 10.1002/aic.14842
Keywords
adsorption; thermodynamics; statistical mechanics; metal-organic framework; classical density functional theory
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Funding
- National Basic Research Program of China [2013CB733501]
- National Natural Science Foundation of China [91334203, 21206036]
- 111 Project of Ministry of Education of China [B08021]
- Open Project of State Key Laboratory of Chemical Engineering of China [SKL-ChE-13C04]
- Fundamental Research Funds for the Central Universities
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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. (c) 2015 American Institute of Chemical Engineers AIChE J, 61: 2951-2957, 2015
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