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Huarong Tang and Dr. Chao Wu Reactivity of Azole Anions with CO2 from the DFT Perspective ChemSusChem 6

Version of Record online: 2 MAY 2013 | DOI: 10.1002/cssc.201200986

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Catch me if you can: Azole anions represent a key component in CO2 absorption materials. A variety of different azole anions have been investigated for their reactivity with CO2 by using DFT calculations and a Langmuir adsorption model. Unlike SO2, multi-site CO2 absorption does not occur for azole anions under normal conditions. This study provides insight into designing azole-based CO2-capture materials.

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