苯甲羟肟酸与水杨羟肟酸密度泛函理论计算及其氟碳铈矿浮选行为  

DFT Calculation of BHA and SHA and Its Flotation Performance on Bastnaesite

作　　者：曹永丹 李汇源 王鹏 王介良 曹钊 Cao Yongdan;Li Huiyuan;Wang Peng;Wang Jieliang;Cao Zhao(School of Mining and Coal Engineering,Inner Mongolia University of Science and Technology,Baotou 014010,Chi-na;State Key Laboratory of Mineral Processing,Beijing 100160,China;Inner Mongolia Key Laboratory of Mining Engineering,Baotou 014010,China)

机构地区：[1]内蒙古科技大学矿业与煤炭学院,内蒙古包头014010 [2]矿物加工科学与技术国家重点实验室,北京100160 [3]内蒙古自治区矿业工程重点实验室,内蒙古包头014010

出　　处：《中国稀土学报》2022年第2期321-328,共8页Journal of the Chinese Society of Rare Earths

基　　金：国家重点研发计划项目(2021YFC2901000);国家自然科学基金项目(51764045);矿物加工科学与技术国家重点实验室开放基金项目(BGRIMM-KJSKL-2020-23);内蒙古自然科学基金项目(2019MS05039)资助。

摘　　要：通过密度泛函理论(DFT/B3LYP)计算,对比分析了苯甲羟肟酸(BHA)和水杨羟肟酸(SHA)两种捕收剂的几何构型、电荷布局及反应活性,研究了BHA和SHA对氟碳铈矿的浮选性能。量化计算结果表明:捕收剂阴离子BHA^(-)的E_(LUMO-HOMO)值低于SHA^(-),前者与CeOH^(2+)的相互作用能更大。Zeta电位测试结果表明:BHA对氟碳铈矿的捕收能力大于SHA,其原因为SHA在苯环邻位引入的羟基吸电子基团,降低了其羟肟酸根的给电子能力。BHA对氟碳铈矿的zeta电位的负移程度更大,表明其在氟碳铈矿表面的吸附作用更强。并用浮选实验作了验证。In this paper,the geometric configuration,charge layout and reactivity of benzohydroxamic acid(BHA)and salicylic hydroxamic acid(SHA)were compared through Density Functional Theory(DFT/B3LYP)calculation,and their flotation performances on bastnaesite were also compared by pure mineral flotation.DFT calculation results show that BHA^(-)anion has a lower E_(LUMO-HOMO)value and greater interaction energy with CeOH^(2+)than SHA^(-).Zeta potential test results show that the collecting ability of BHA for bastnaesite is higher than that of SHA,which is due to the introduced electron-withdrawing hydroxyl group to the ortho position of SHA ben⁃zene and the reduced electron donating ability of its hydroxamic acid group.The negative shift of bastnaesite ze⁃ta potential after treated with BHA is higher,which shows that the absorption of BHA on bastnaesite is greater.The result was also demonstrated by flotation tests.

关 键 词：苯甲羟肟酸 水杨羟肟酸 氟碳铈矿 密度泛函理论 浮选行为 

分 类 号：TD955[矿业工程—选矿]