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ONIOM Study for Selectivity of Extractants for Extraction of Rare‐Earth Metals
Author(s) -
Dash Swagatika,
Mohanty Swati
Publication year - 2018
Publication title -
chemical engineering and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.403
H-Index - 81
eISSN - 1521-4125
pISSN - 0930-7516
DOI - 10.1002/ceat.201700560
Subject(s) - oniom , selectivity , chemistry , metal , metal ions in aqueous solution , extraction (chemistry) , ligand (biochemistry) , rare earth , inorganic chemistry , computational chemistry , molecule , organic chemistry , mineralogy , biochemistry , receptor , catalysis
Abstract A hybrid molecular modelling technique, the ONIOM method, has been used to study the selectivity of various extractants for the extraction of La 3+ and Nd 3+ . MM calculations have been done for the environmental system, whereas DFT calculation has been carried out for the model system. The total ONIOM energy of the metal‐ligand complexes was calculated and the selectivity of La 3+ and Nd 3+ for D2EPHA, Cyanex 272 as well as PC88A determined based on the interaction energy. The lower energy for Nd complexes compared to La complexes for all three extractants shows preference of Nd over La. The ONIOM calculations infer the stability of the metal complexes in the order of D2EPHA >PC88A >Cyanex 272, which agrees well with the experimental results for both metal ions.