Occurrence Modes of Critical Metals (Li⁺ and Ge⁴⁺) in the Organic Molecular Structures of Coal: A Density Functional Theory Study.

ABSTRACT: To explore the mechanism of critical metal (Li⁺ and Ge⁴⁺) occurrence in the organic molecular structures of different rank coals, simulations were investigated using quantum chemical density functional theory. In this paper, Wender lignite, bituminous, and anthracite molecular models were used as organic molecular structures in coal. The electrostatic potential (ESP), frontier molecular orbitals, and Mulliken charges were used to identify adsorption sites in organic molecular structures. Mulliken charge, bond length, Mayer bond order (MBO), and adsorption energy values were used to estimate the binding conformation and strength between organic molecular structures and critical metals (Li⁺ and Ge⁴⁺). The results showed that the negative ESP, the h

SUBMITTER: Mu R 

PROVIDER: S-EPMC10193559 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature