文献类型：期刊文献

英文题名：High-throughput and comprehensive prediction of H2 adsorption in metal-organic frameworks under various conditions

作者：Liu, Yu[1];Zhao, Shuangliang[1];Liu, Honglai[1];Hu, Ying[1]

机构：[1]E China Univ Sci & Technol, State Key Lab Chem Engn, Dept Chem Engn, Shanghai 200237, Peoples R China

年份：2015

卷号：61

期号：9

起止页码：2951

外文期刊名：AICHE JOURNAL

收录：;EI(收录号：20153201120124);WOS:【SCI-EXPANDED(收录号:WOS:000359311100026)】；

基金：This work is supported by the National Basic Research Program of China (2013CB733501), the National Natural Science Foundation of China (No. 91334203 and 21206036), the 111 Project of Ministry of Education of China (No. B08021), the Open Project of State Key Laboratory of Chemical Engineering of China (SKL-ChE-13C04), and the Fundamental Research Funds for the Central Universities.

语种：英文

外文关键词：adsorption; thermodynamics; statistical mechanics; metal-organic framework; classical density functional theory

摘要：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