Adsorption of rare earth elements on organic matter in coal

The occurrence modes of rare earth elements (lanthanide and yttrium, abbreviated as REY) in coal are important both for coal geochemistry studies and the application potential of REY as a by-product of coalbased resources. In this study, the adsorption behaviors of REY on organic matter in coal were investigated by leaching tests using REY solution and ultra-low ash coal samples. On this basis, the adsorption mechanism of REY on organic matter in coal was also studied by molecular simulation calculations. The leaching tests show that the organic matter in coal has a relatively strong adsorption capacity for REY, and that the average adsorption rate or the net adsorption amount of heavy rare earth elements (HREY: Gd, Tb, Y, Dy, Ho, Er, Tm, Yb and Lu) is always higher than that of the light rare earth elements (LREY: La, Ce, Pr, Nd, Sm and Eu). A molecular model of humic acid (HA) was constructed and the adsorption amount between REY and HA was calculated. The results show that the theoretical adsorption rate of HREY (84.88%) is higher than that of the LREY (84.0 0%). The analysis of the adsorption distances between REY atoms and various functional groups on HA molecules shows that the minimum adsorption distance of LREY is 0.372 nm on average, which is larger than that of HREY (0.368 nm), indicating that the adsorption capacity of the latter is stronger. In addition, a coal molecule (C18H22O) was also constructed to investigate the adsorption characteristics of various REY atoms on the molecule. As a result, it is found that the average binding energy and bond length between the hydroxyl functional group and LREY atoms are 0.12469 Ha (Hartree, the unit of energy in the atomic unit system) and 0.1407 nm, respectively, while for HREY, 0.12883 Ha and 0.1121 nm, respectively. This confirms that HREY is more stable than LREY in binding on organic matter in coal. To conclude, both leaching tests and molecular simulation calculations reveal that REY has a strong adsorption affinity for organic matter in coal, and in particular, HREY shows a stronger organic adsorption preference in coal than LREY, which is probably due to stronger chemical bonding between the former and the functional groups on the coal molecule. @2022 Chinese Society of Rare Earths. Published by Elsevier B.V. All rights reserved.