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Porous MOF‐205 with multiple modifications for efficiently storing hydrogen and methane as well as separating carbon dioxide from hydrogen and methane
Author(s) -
Xu Genjian,
Meng Zhaoshun,
Liu Yuzhen,
Guo Xiaojian,
Deng Kaiming,
Ding Lifeng,
Lu Ruifeng
Publication year - 2019
Publication title -
international journal of energy research
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.808
H-Index - 95
eISSN - 1099-114X
pISSN - 0363-907X
DOI - 10.1002/er.4631
Subject(s) - methane , hydrogen , adsorption , materials science , chemical engineering , porosity , nanomaterials , doping , hydrogen storage , carbon dioxide , porous medium , work (physics) , selectivity , hydrogen purifier , nanotechnology , chemistry , hydrogen production , catalysis , composite material , organic chemistry , thermodynamics , physics , optoelectronics , engineering
Summary In this work, quantum mechanical calculations and grand canonical Monte Carlo simulations were performed to study H 2 and CH 4 uptakes as well as CO 2 separation from CH 4 or H 2 in MOF‐205 with different modification approaches. Upon C 48 B 12 impregnation and Li decoration, B‐doped MOF‐205 shows remarkably improved gas adsorption and separation performances. Under ambient condition, both H 2 and CH 4 storage capacities in the modified materials meet the targets set by the US Department of Energy. Moreover, Li doping greatly increases the separation selectivity of CO 2 in CO 2 /CH 4 and CO 2 /H 2 mixtures. This multiple modifications strategy opens the door to the production of porous nanomaterials with higher gaseous adsorption and separation capabilities.