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羟基钙(CaOH+)在铜砷分离中对毒砂抑制机理的DFT研究

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黄铜矿与毒砂浮选分离中,Cu2+总是不可避免地活化毒砂,使其混入铜精矿产品中,从而降低产品的质量.石灰作为毒砂的有效抑制剂,其有效成分为CaOH+.本研究采用密度泛函理论(DFT),分析CaOH+对毒砂的抑制机理.DFT计算结果表明,CaOH+能够使Cu2+离开毒砂表面,削弱其活化作用;毒砂表面的Fe2+和Cu2+失去的电子对与CaOH+的LUMO+1轨道形成反馈π键,导致Fe、Cu的活性被CaOH+降低,从而对毒砂形成强抑制作用.这表明无论毒砂是否被Cu2+活化,CaOH+均能吸附在其表面,达到抑制效果.
The DFT study on the inhibition mechanism of arsenopyrite by hydroxyl calcium(CaoH+)in the copper-arsenic separation process
In the flotation separation process of chalcopyrite and arsenopyrite,arsenopyrite was inevitably activated by Cu2+,and then was mixed into the copper concentrate product whose product quality was thus reduced.Lime is an effective inhibitor of arsenopyrite,with its acitve component of CaoH+.In this investigation,the inhibition mechanism of CaOH+on arsenopyrite has been analysed using the Density Dunctional Theory(DFT).The DFT calculation results show that the CaOH+can cause Cu2+leave the surface of arsenopyrite,and weaken the activation capacity of Cu2+.The lost electron pairs of Fe2+and Cu2+on the surface of arsenopyrite formed a feedback π bond with the LUMO+1 orbital of CaOH+,resulting in the reduction of the activity of Fe and Cu by CaOH+Thus,CaOH+has strong inhibiton effect on arsenopyrite.This phenomenon suggests that CaOH+could be adsorbed on the surface of arsenopyrite to achieve its inhibition effect on arsenopyrite,whether arsenopyrite was activated by Cu2+or not.

Chalcopyrite flotationinhibitor of arsenopyriteDFT theoryinhibition mechanism

陶明昱、戴普林、陈航、陈禄政

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昆明理工大学国土资源工程学院,云南昆明 650093

黄铜矿浮选 毒砂抑制剂 DFT理论 抑制机理

云南省高层次人才引进计划项目昆明理工大学长江学者引进人才平台建设项目

140520210124109720190145

2024

矿物学报
中国矿物岩石地球化学学会 中国科学院地球化学研究所

矿物学报

CSTPCD北大核心
影响因子:1.2
ISSN:1000-4734
年,卷(期):2024.44(3)