<?xml version='1.0' encoding='utf-8'?> <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd"> <dc:creator>Fortunati, Alessia</dc:creator> <dc:creator>Risplendi, Francesca</dc:creator> <dc:creator>Re Fiorentin, Michele</dc:creator> <dc:creator>Cicero, Giancarlo</dc:creator> <dc:creator>Parisi, Emmanuele</dc:creator> <dc:creator>Castellino, Micaela</dc:creator> <dc:creator>Simone, Elena</dc:creator> <dc:creator>Iliev, Boyan</dc:creator> <dc:creator>Schubert, Thomas</dc:creator> <dc:creator>Russo, Nunzio</dc:creator> <dc:creator>Hernández, Simelys</dc:creator> <dc:date>2023-03-31</dc:date> <dc:description>Seven imidazolium-based ionic liquids (ILs) with different anions and cations were investigated as catholytes for the CO₂ electrocatalytic reduction to CO over silver. A significant activity and stability, but different selectivities for CO₂ reduction or the side H₂ evolution were observed. Density functional theory results show that the role of the IL anions is to tune the ratio between the CO₂ captured and electrochemically converted. Acetate anions (being strong Lewis bases) are more prone to CO₂ capture, enhancing H₂ evolution, while fluorinated anions (being weaker Lewis bases) favour the CO₂ electroreduction. Differently from the hydrolytically unstable 1-butyl-3-methylimidazolium tetrafluoroborate, 1-Butyl-3-Methylimidazolium Triflate was the most promising IL showing the highest Faradaic efficiency to CO (>95%), up to 8h of stable operation at high current rates (-20mA & -60 mA). These results open the way for a strategic selection of the most suitable IL for the CO₂ electroreduction and its future process scale-up.</dc:description> <dc:identifier>https://archive.materialscloud.org/record/2023.53</dc:identifier> <dc:identifier>doi:10.24435/materialscloud:7w-zr</dc:identifier> <dc:identifier>mcid:2023.53</dc:identifier> <dc:identifier>oai:materialscloud.org:1713</dc:identifier> <dc:language>en</dc:language> <dc:publisher>Materials Cloud</dc:publisher> <dc:rights>info:eu-repo/semantics/openAccess</dc:rights> <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights> <dc:subject>DFT</dc:subject> <dc:subject>free energy</dc:subject> <dc:subject>Experimental</dc:subject> <dc:subject>Quantum ESPRESSO</dc:subject> <dc:title>Understanding imidazolium-based ionic liquids role in the CO₂ electroreduction reaction: experimental and theoretical study</dc:title> <dc:type>Dataset</dc:type> </oai_dc:dc>