Effect of content and spin state of iron on electronic properties and floatability of iron-bearing sphalerite:A DFT+U study  

作　　者：Yao Feng Zhuofan Li Jianhua Chen Ye Chen 

机构地区：[1]State Key Laboratory of Featured Metal Materials and Life-cycle Safety for Composite Structures,School of Chemistry&Chemical Engineering,Guangxi University,Nanning 530004,China [2]MOE Key Laboratory of New Processing Technology for Nonferrous Metals and Materials,Guangxi University,Nanning 530004,China [3]School of Resources,Environment and Materials,Guangxi Higher School Key Laboratory of Minerals Engineering,Guangxi University,Nanning 530004,China

出　　处：《International Journal of Mining Science and Technology》2023年第12期1563-1571,共9页矿业科学技术学报（英文版）

基　　金：This work was supported by the National Natural Science Foundation of People’s Republic of China(No.NSFC52174246);the Interdisciplinary Scientific Research Foundation of Guangxi University(No.2022JCC016).

摘　　要：Iron is an impurity widely occurred in sphalerite,and its effect on sphalerite flotation is complex.In this work,the effects of iron content and spin state on electronic properties and floatability of iron-bearing sphalerite are comprehensively studied using density functional theory Hubbard U(DFT+U)calculations combined with coordination chemistry flotation.The band gap of ideal sphalerite is 3.723 eV,and thus electron transition is difficult to occur,resulting in poor floatability.The results suggest the band gap of sphalerite decreases with increasing iron content.For low iron content,the decreased band gap facilitates electron transition;at this case,Fe^(2+)in a high-spin state possesses oneπelectron pair,which can form a weakπ-backbonding with xanthate,causing increasing floatability.However,for medium and high iron-bearing sphalerite,with the further decrease of band gap,Fe^(2+)is oxidized to Fe^(3+)due to electrochemical interaction,and henceπ-backbonding is eliminated,leading to lower floatability of iron-bearing sphalerite,which is consistent with the flotation experimental results.This work could give a deeper understanding of how sphalerite flotation behaviors are affected by iron content.

关 键 词：SPHALERITE Iron-bearing sphalerite Iron content Spin state Density functional theory 

分 类 号：TD952[矿业工程—选矿] TD923