2018
DOI: 10.1038/s41598-018-25432-6
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The role of cations in the interactions between anionic N-heterocycles and SO2

Abstract: Our study shows that cation plays a more important role in the interactions between anionic N-heterocycles and SO2 than in the NHC-CO2 case. The adducts of NHC, SO2 and cation often exhibit multiple stable configurations with close energies rather than the only reported “CO2-sandwiched” planar NHC-CO2-cation structure. The structural diversity makes the models omitting cation inappropriate for predicting the SO2 capture products, which also leads to less clear trends of the cation effects than those observed i… Show more

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Cited by 12 publications
(7 citation statements)
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References 38 publications
(59 reference statements)
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“…In addition, this system retained its SO 2 capture over 50 cycles under mild reactivation conditions (80 °C and reduced pressure). In general, it is well documented that the presence of N-heterocycles improves SO 2 adsorption in both ILs and MOFs, 35 as will be further described. These examples show the relevance of the design of new approaches to improve gas capture.…”
Section: ■ Introductionmentioning
confidence: 82%
See 1 more Smart Citation
“…In addition, this system retained its SO 2 capture over 50 cycles under mild reactivation conditions (80 °C and reduced pressure). In general, it is well documented that the presence of N-heterocycles improves SO 2 adsorption in both ILs and MOFs, 35 as will be further described. These examples show the relevance of the design of new approaches to improve gas capture.…”
Section: ■ Introductionmentioning
confidence: 82%
“…It is worth mentioning that techniques based on metal oxides are not yet commercially available for desulfurization processes, conversely to the case of Fe oxides, where higher temperatures are required to obtain better results, and in some cases water injection systems are highly recommended . These technical problems also occur in other adsorption processes developed for the capture of H 2 S and SO 2 using activated carbons (ACs), ionic liquids (ILs), or aminosilanes …”
Section: Introductionmentioning
confidence: 99%
“…Due to the unique chemical and physical properties, functionalized ionic liquids (ILs) with active sites on their cations or anions as a kind of alternative absorbent result in efficient gas capture. , For example, functionalized ILs with amine-containing cations, ether-containing cations, aprotic heterocyclic anions, cyano-containing anions, , carbonyl-containing anion, carboxylate anions, and phenolate anions have been designed and synthesized for improving SO 2 or CO 2 capture. These functionalized ILs are usually prepared through complicated processes, including cationization, anion-exchange, and acid–base neutralization, with kinds of organic solvents used and large quantities of wastewater produced which may enhance their cost and limit their large-scale applications. , …”
Section: Introductionmentioning
confidence: 99%
“…It should be stressed that, unlike Fe oxides, where increased temperatures are needed to provide sufficient gas capture performance, techniques based on metal oxides are yet to be commercialized for desulfurization processes. These technical limitations can also occur in the case of other H 2 S adsorbents such as activated carbons, amino silanes, and ionic liquids [23][24][25].…”
Section: And Alomentioning
confidence: 99%