Insights into rare earth element speciation: unraveling sulfate and hydrolysis complexes through DFT calculations.

Context: Rare earth elements (REE) are indispensable in numerous green technologies owing to their exceptional physical and chemical attributes. Separating REE is a pivotal process to meet the increasing demands of the high-tech industry. Understanding the hydrolysis of REE in aqueous environments marks the initial stride in comprehending their separation mechanisms.