氢氟酸体系锰杂质络合机制: 基于DFT的配位结构与反应路径解析

田阳, 郭其景, 杨华春, 刘海霞, 薛峰峰, 易浩, 宋少先

Complexation Mechanism of Manganese Impurities in Hydrofluoric Acid System： DFT-based Ligand Structure and Reaction Pathway Analysis

TIAN Yang, GUO Qijing, YANG Huachun, LIU Haixia, XUE Fengfeng, YI Hao, SONG Shaoxian

Fig.2 Structures(A—C) and electrostatic potentials(A′—C′) of the basic complexes of planar MnF4(A, A′), tetrahedral MnF4(B, B′) and MnF6(C, C′) Note： in electrostatic potential maps， red regions indicate positive charge enrichment and high electrostatic potential； blue regions indicate negative charge enrichment， high electron density， and low electrostatic potential.