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Multiple‐Site SO 2 ‐Capture Ionic Liquids with Nearly Uniform Site Performance
Author(s) -
Tang Huarong,
Lu Dongmei
Publication year - 2015
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201500369
Subject(s) - boron , ionic liquid , reagent , absorption (acoustics) , ionic bonding , desorption , chemistry , density functional theory , binding energy , blocking (statistics) , ion , inorganic chemistry , crystallography , materials science , computational chemistry , adsorption , catalysis , organic chemistry , atomic physics , physics , composite material , statistics , mathematics
We propose a series of azolium poly(azolyl)borate ionic liquids (ILs) for reversible SO 2 capture. Density functional calculations demonstrate that the designed borate anions can strongly bond to SO 2 at multiple sites with nearly uniform binding energies. Thus, as well as high overall uptakes, the ILs can achieve much higher effective uptakes (the uptake difference between absorption and desorption conditions) than existing SO 2 ‐capture reagents. The larger size of the borate anions, the evenly distributed negative charge among the azolyl rings, and the blocking of the conjugation by the tetrahedral boron concertedly reduce absorbate–absorbate repulsion, which leads to a large disparity among binding sites in other multiple‐site SO 2 sorbents.