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| Naji, M. |
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| Ertürk, Emre |
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| Petrov, R. H. | Madrid |
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| Casati, R. |
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| Kočí, Jan | Prague |
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| Azam, Siraj |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Pozo-Gonzalo, Cristina
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (6/6 displayed)
- 2023Exploring Coordination of Neodymium in Ionic Liquidcitations
- 2020Electrochemistry of Neodymium in Phosphonium Ionic Liquids: The Influence of Cation, Water Content, and Mixed Anionscitations
- 2019Tuning CO2 conversion product selectivity of metal organic frameworks derived hybrid carbon photoelectrocatalytic reactorscitations
- 2018The growth of high density network of MOF nano-crystals across macroporous metal substrates - solvothermal synthesis versus rapid thermal depositioncitations
- 2017Inorganic nanoparticles/MOFs hybrid membrane reactors for CO2 separation and conversion
- 2006Incorporation of fused tetrathiafulvalenes (TTFs) into polythiophene architectures: Varying the electroactive dominance of the TTF species in hybrid systemscitations
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article
Exploring Coordination of Neodymium in Ionic Liquid
Abstract
<p>Neodymium is a critical metal essential for advancing sustainable clean energy technologies, as it is a crucial component in the manufacturing of NdFeB permanent magnets, part of wind turbines, electric vehicles, and advanced electronics. Its recovery from secondary sources using electrochemical deposition in ionic liquids has the potential to sustainably achieve a closed-loop alternative to obtain the metal. The presence of water in low, specific concentrations in ionic liquid has been previously shown to catalyze electrodeposition of Nd with amplified current densities and easier reduction of Nd<sup>3+</sup>, but the structure(s) of the metal/mixed-ligand species that led to this amplification was previously only hypothesized. Stringently benchmarked quantum chemical calculations reveal a complex potential energy landscape that underpins the structural transformations arising from the introduction of water into the coordination sphere of Nd<sup>3+</sup> surrounded by bis(trifluoromethanesulfonyl)imide (TFSI) anions. Three distinct changes were observed in the Nd<sup>3+</sup>-TFSI<sup>-</sup> complexes upon addition of water: (i) cis/trans transformation of TFSI, (ii) transition from bidentate to monodentate TFSI<sup>-</sup> coordination, and (iii) displacement of TFSI<sup>-</sup> ligands by water. Energetic analyses of these structural changes can explain experimentally observed water-loading effects regarding the ease of electrochemical reduction of Nd<sup>3+</sup> and its deposition. These outcomes provide a platform for tuning ionic liquid media compositions to enhance rare-earth metal recovery.</p>