Theoretical Investigation on Rare Earth Elements of Y, Nd and La Atoms’ Adsorption on the Kaolinite (001) and (001¯) Surfaces

With the growing demand of rare earth elements, recovery elements is a major issue for researchers in related fields. Adsorption technology one most effective and popular methods. Therefore, adsorption mechanism Yttrium (Y), Neodymium (Nd), Lanthanum (La) atoms on kaolinite (001) (001¯) surfaces was examined by density functional theory (DFT). The stable sites surface Y bridge site, hollow site favorable Nd La with high energy. However, energies Y, Nd, were much lower than sites, indicating that capability hydroxylated stronger. effects coverage position, energy, structures entirely investigated top, bridge, from 0.11 to 1.0 monolayers (ML). energy three kinds increased increasing implied stronger adsorption. order > Y. changes atomic structure, charge density, electron states La/kaolinite before after also analyzed depth.