黄铁矿绿色浮选抑制剂及其微观抑制机理计算化学研究进展

doi:10.12034/j.issn.1009-606X.225297

过程工程学报 ›› 2026, Vol. 26 ›› Issue (9): 959-975.DOI: 10.12034/j.issn.1009-606X.225297

黄铁矿绿色浮选抑制剂及其微观抑制机理计算化学研究进展

何东东¹(), 刘建¹^,²^,³(), 黄蓉¹, 尹红¹, 范璞文¹

^1.昆明理工大学国土资源工程学院，云南昆明 650093
^2.省部共建复杂有色金属资源清洁利用国家重点实验室，云南昆明 650093
^3.云南省战略金属矿产资源绿色分离与富集重点实验室，云南昆明 650093

收稿日期:2025-11-26 修回日期:2026-02-12 出版日期:2026-03-27 发布日期:2026-09-28
通讯作者: 刘建 1710175471@qq.com;Jianliu@kust.edu.cn
作者简介:何东东，硕士研究生，主要从事浮选理论与工艺的研究，E-mail: 1710175471@qq.com；
刘建，教授，主要从事矿产资源综合利用、浮选表面、界面及量子化学等研究，E-mail: Jianliu@kust.edu.cn
基金资助:
国家自然科学基金面上项目(52574316);云南省基础研究项目(202501AV070003)

Research progress on green flotation depressants for pyrite and computational chemistry of microscopic depressing mechanisms

Dongdong HE¹(), Jian LIU¹^,²^,³(), Rong HUANG¹, Hong YIN¹, Puwen FAN¹

^1.Faculty of Land Resource Engineering, Kunming University of Science and Technology, Kunming, Yunnan 650093, China
^2.State Key Laboratory of Complex Nonferrous Metal Resources Clean Utilization, Kunming, Yunnan 650093, China
^3.Yunnan Provincial Key Laboratory of Green Separation and Enrichment of Strategic Metal Minerals, Kunming, Yunnan 650093, China

Received:2025-11-26 Revised:2026-02-12 Online:2026-03-27 Published:2026-09-28
Contact: Jian LIU 1710175471@qq.com;Jianliu@kust.edu.cn

摘要/Abstract

摘要：

(1)介绍传统黄铁矿抑制剂的缺点及未来发展趋势。

(2)叙述黄铁矿的晶体结构与表面性质。

(3)列举黄铁矿抑制剂的分类与作用机理。

(4)对比计算化学在黄铁矿抑制研究中的应用。

关键词: 黄铁矿, 抑制剂, 密度泛函理论, 分子动力学, 作用机理, 绿色选矿

Abstract:

(1)The limitations of traditional pyrite depressants and future development trends are introduced.

(2)The crystal structure and surface properties of pyrite are described.

(3)The classification and mechanisms of pyrite depressants are summarized.

(4)The application of computational chemistry in pyrite depression research is compared.

Key words: pyrite, depressant, density functional theory, molecular dynamics, mechanism, green mineral processing

中图分类号:

TD951

何东东, 刘建, 黄蓉, 尹红, 范璞文. 黄铁矿绿色浮选抑制剂及其微观抑制机理计算化学研究进展[J]. 过程工程学报, 2026, 26(9): 959-975.

Dongdong HE, Jian LIU, Rong HUANG, Hong YIN, Puwen FAN. Research progress on green flotation depressants for pyrite and computational chemistry of microscopic depressing mechanisms[J]. The Chinese Journal of Process Engineering, 2026, 26(9): 959-975.

图/表 16

图1 黄铁矿{100}与{111}晶面的原子排布结构(俯视与侧视图)[26]

Fig.1 Atomic arrangement structures of the {100} and {111} crystal planes of pyrite (top and side views)[26]

图2 石灰抑制黄铁矿的主要作用机理[34]

Fig.2 Primary mechanism of lime in depressing pyrite[34]

表1 不同pH条件下黄铁矿表面的主要氧化产物

Table 1 Main oxidation products on the pyrite surface under different pH conditions

pH	Main oxidation products	Surface property	Effect on floatability
Acidic (pH<4)	S⁰, $S O 4 2 ‒$	Hydrophobic	Promotes flotation
Neutral (pH 5~8)	FeOOH, $S 2 O 3 2 ‒$	Moderately hydrophilic	Collector-dependent
Alkaline (pH>9)	Fe(OH)₃, $S O 4 2 ‒$	Strongly hydrophilic	Depresses flotation

表1 不同pH条件下黄铁矿表面的主要氧化产物

Table 1 Main oxidation products on the pyrite surface under different pH conditions

pH	Main oxidation products	Surface property	Effect on floatability
Acidic (pH<4)	S⁰, $S O 4 2 ‒$	Hydrophobic	Promotes flotation
Neutral (pH 5~8)	FeOOH, $S 2 O 3 2 ‒$	Moderately hydrophilic	Collector-dependent
Alkaline (pH>9)	Fe(OH)₃, $S O 4 2 ‒$	Strongly hydrophilic	Depresses flotation

图3 SMA抑制黄铁矿的作用机理[49]

Fig.3 Mechanism of SMA in depressing pyrite[49]

图4 酚类化合物、巯基乙酸钠、二乙基二硫代氨基甲酸钠及双(羧甲基)三硫代碳酸盐的化学结构式

Fig.4 Chemical structures of phenolic compounds, sodium thioglycolate, sodium diethyldithiocarbamate, and bis(carboxymethyl) trithiocarbonate

图5 矿物表面天然抑制剂的可能吸附机理[52]

Fig.5 Possible mechanisms for adsorption of natural depressant on mineral surfaces[52]

图6 糊精在黄铁矿表面的吸附机理[52]

Fig.6 Adsorption mechanism of dextrin on the pyrite surface[52]

表2 在海水中15 min 时氧化亚铁酸硫杆菌(A. f菌)覆盖在黄铁矿表面的百分比[59]

Table 2 Percentage of Acidithiobacillus ferrooxidans (A. f) coverage on pyrite surface after 15 min in seawater[59]

pH	Attached bacteria/(bacteria/g)	Area of attached bacteria/(m²/g)	Percentage of covered pyrite surface/%
4	2.58×10⁸	1.68×10^-4	1.63
8	1.99×10⁹	1.29×10^-3	12.59

图7 MFA在弱碱性溶液体系中选择性抑制黄铁矿以实现黄铜矿浮选的示意图[60]

Fig.7 Schematic diagram of selective depressing effect of MFA on pyrite for floating chalcopyrite in weak-alkalinity solution system[60]

图8 PA在pH≈8的溶液体系中选择性抑制黄铁矿以实现黄铜矿浮选的作用机理[63]

Fig.8 Mechanism of PA in selectively depressing pyrite to enable chalcopyrite flotation in solution system at pH≈8[63]

图9 被抑制后黄铁矿再活化潜力对比

Fig.9 Comparison of the re-activation potential of pyrite after depression

表3 黄铁矿抑制剂的核心抑制机理、工业现状和主要优势

Table 3 The core depression mechanisms, industrial status, and main advantages of pyrite depressants

Comparative aspect	Typical representatives	pH range	Core mechanism	Industrial status	Relative cost	Main advantages	Main limitations	Ref.
Traditional inorganic depressants	Lime, cyanide	High alkalinity	High-alkalinity oxide film/strong complexation adsorption	Widely applied/restricted or banned	Extremely low overall	Low cost, stable performance	High-alkalinity scaling, loss of precious metals, toxicity risk (cyanide)	[59,60]
Organic small-molecule depressants	SMA, PA, L-dopa	Near neutral to weakly alkaline	Functional group chemisorption	Laboratory/pilot-scale testing	Medium-high	High selectivity, molecular designability	High cost, unknown stability, limited case studies	[49-51]
Polymer depressants	Dextrin, carrageenan, CMC	Wide range	Steric hindrance and hydrophilic film	Preliminary industrial application	Low-medium	Green, biodegradable, wide source availability	Difficult selectivity control, significant batch-to-batch variability	[52]
Biological depressants	A.ferrooxidans, MFA	Weakly alkaline	Biofilm barrier/metabolite adsorption	Basic research stage; poor stability	High	Environmentally friendly, mild conditions	Long cycle time, difficulty in maintaining activity, high variability	[59,60]
Low-alkalinity depressants	PA, L-dopa, MFA, KMnO₄, etc.	Near-neutral to weakly alkaline	Specific adsorption	Industrial trial stage	Low-medium	Overcomes drawbacks of high alkalinity, green	Challenging to maintain selectivity in complex pulp	[4, 60-62]

图10 分子在黄铁矿{100}表面作用后的模型[75](a) Mercapto acetic acid (b) 2-Mercaptoethanol (c) H2O

Fig.10 Models of molecules on {100} surface of pyrite after interaction[75]

图11 半胱氨酸吸附在黄铁矿{100}面上的优化构型[半胱氨酸的-SH (1A/1B), -NH3 (2A/2B), =O (-C=O, 3A/3B), -O (-C-OH, 4A/4B)在黄铁矿{100}的S/Fe位点上的吸附][76]

Fig.11 Optimized configurations of cysteine adsorbed on {100} surface of pyrite [adsorption of -SH (1A/1B), -NH3 (2A/2B), =O (-C=O, 3A/3B), -O (-C-OH, 4A/4B) of cysteine on the S/Fe site of pyrite {100}][76]

图12 NaH2CA在黄铁矿{100}表面吸附的(a) 电子密度分布和(b) 差分电荷密度图[77]

Fig.12 (a) Electron density distribution and (b) differential charge density map of NaH2CA adsorbed on {100} surface of pyrite[77]

表4 Materials Studio主要模块在黄铁矿抑制研究中的应用

Table 4 Application of key Materials Studio modules in pyrite depression research

Calculation module	Calculation method	Degree of fit	Primary application focus	Advantages	Limitations	Ref.
Forcite	Molecular dynamics	High	Adsorption configuration optimization, interaction energy calculation	Fast computation speed, suitable for large systems	Force field dependence, incapable of handling electronic structures	[80]
DMol³	Density functional theory (DFT)	High	Density of states, band structure, charge analysis	Capable of processing electronic properties with high accuracy	High computational resource consumption, limited system size	[67]
CASTEP	Plane-wave pseudopotential DFT	High	Band structure, surface adsorption	Applicable to periodic systems, high accuracy	High computational cost, complex parameterization	[81]

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黄铁矿绿色浮选抑制剂及其微观抑制机理计算化学研究进展

Research progress on green flotation depressants for pyrite and computational chemistry of microscopic depressing mechanisms

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