Density functional analysis on extracting of zinc by HA and HNAPO

Xingguo LUO  Chang WEI  Xingbin LI  Zhigan DENG  Ziyu ZHUANG  Cunxiong LI

doi:10.12034/j.issn.1009-606X.218157

The Chinese Journal of Process Engineering >

2019 , Vol. 19 >Issue 1: 151 - 158

DOI: https://doi.org/10.12034/j.issn.1009-606X.218157

Reaction & Separation

Density functional analysis on extracting of zinc by HA and HNAPO

Xingguo LUO Chang WEI Xingbin LI Zhigan DENG Ziyu ZHUANG Cunxiong LI

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Faculty of Metallurgical and Energy Engineering, Kunming University of Science and Technology, Kunming, Yunnan 650093, China

Received date: 2018-03-14

Revised date: 2018-06-12

Online published: 2019-02-12

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Abstract

In order to analyse extraction mechanism of Zn(II) from ammonia/ammoniacal solution, density function theory (DFT) calculation at the level of B3LYP/6-31G+(d, p) were used to predict the geometry structures, vibrational frequencies, frontier orbitals energy, chemical potential and charge distribution of the 1-phennyl-1,3-sebacic-diketone (Mextral54-100, HA), 2-hydroxy-5-nonylacetophenone dioxime(Lix84I, HNAPO) and corresponding Zn(II) extracted complexes. The DFT calculation results were used to predict the extraction ability and compared with the experiment values. The results showed that during the process of extracting zinc by HA and HNAPO, the O and C atoms on enol-form of HA, the C and N atoms on oxime, the O atom on phenol of HNAPO, which accounting for the highest contribution to the molecular frontier orbitals. In the infrared spectrum of extractants and complexes, the stretching vibration peak of the C=C double bond on the HA showed red-shifted, the intensity of the distortion vibration peak of the C=N double bond on the oxime group changed, and the characteristic absorption peak of the phenolic hydroxyl group on the HNAPO disappeared after extraction reaction, indicating that the enol form, oximido and phenolic hydroxyl group were the active centers during extraction process. After extracted zinc, the bond molecule length and molecule angle changed, Zn(II) replaced enol-form hydrogen and with oxygen atom to form coordination bond, the C=O double bond stretched during zinc extraction process by HA. Besides, Zn(II) replaced phenolic hydroxyl H atom and reacted with O and N atoms to form coordination bonds, the benzene and Zn(II) were on the same plane of zinc extracted HNAPO molecule. The ΔE (ΔELUMO–HOMO) and electronegativity of HA were lower than HNAPO. The chemical potential was higher than HNAPO, which indicated that the extraction capacity was in the order of HA>HNAPO. The experimental results were in good agreement with the theoretical prediction results.

Key words： solvent extraction; density functional theory; Mextral54-100; Lix84I

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Xingguo LUO Chang WEI Xingbin LI Zhigan DENG Ziyu ZHUANG Cunxiong LI . Density functional analysis on extracting of zinc by HA and HNAPO[J]. The Chinese Journal of Process Engineering, 2019 , 19(1) : 151 -158 . DOI: 10.12034/j.issn.1009-606X.218157

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