苯乙烯膦酸在锡石(100)表面吸附的密度泛函理论研究  

Density functional theory calculations of adsorption of SPA on cassiterite(100) surface

作　　者：宫贵臣 刘杰[1] 韩跃新[1] 朱一民[1] GONG Guichen;LIU Jie;HAN Yuexin;ZHU Yimin(School of Resources&Civil Engineering,Northeastern University,Shenyang 110819,China)

机构地区：[1]东北大学资源与土木工程学院,辽宁沈阳110819

出　　处：《中南大学学报（自然科学版）》2018年第12期2901-2907,共7页Journal of Central South University:Science and Technology

基　　金：国家自然科学基金资助项目(51674066;51204035)~~

摘　　要：通过单矿物浮选试验、动电位检测、浮选溶液化学计算和分子模拟技术研究苯乙烯膦酸(SPA)在锡石(100)表面上的吸附机理。研究结果表明:在pH=4,捕收剂SPA用量为100 mg/L条件下,锡石浮选回收率为76.78%。当pH=4时锡石表面荷负电,SPA一价阴离子是浮选过程中的有效成分。经过构型优化后双核单配位和双核双配位模型均形成五元螯合环,且二者最终的吸附能几乎相同。吸附后O1原子得到了电子且Sn1原子失去了电子,吸附后O1原子的态密度向低能方向移动,O1原子和Sn1原子的态密度在-10～0eV范围内非局域性同时增加。SPA一价阴离子在锡石表面的吸附是化学吸附,SPA在锡石(100)表面上的最终络合形式为双核双配位。O1原子和Sn1原子之间生成了化学键,O1原子的2p轨道以及Sn1原子的5s轨道和5p轨道中的电子参与了该化学键生成。Single mineral flotation experiments,zeta potential tests,flotation solution chemistry calculations and molecular modeling technique were used to investigate the adsorption mechanism of the collector styrene phosphonic acid(SPA)on the(100)face of cassiterite.The results show that the flotation recovery is76.78%under the conditions that pH=4and SPA concentration is100mg/L.The cassiterite is negatively charged when pH=4,and flotation solution chemistry calculations indicate the monoanions of SPA are the real functional specie during the flotation.After optimization,both the bidentate and binuclear models result in a five-membered ring and have very close adsorption energies.O1atom wins electrons and Sn1atom loses electrons in the interaction.The DOS of O1atom moves to lower energy and the non-locality of the DOS of O1and Sn1atoms between?10eV and0eV increase after the adsorption.The adsorption of the monoanion of SPA on cassiterite is a chemical adsorption and the final adsorption configuration is a binuclear complex.A new bond is generated between O1and Sn1atoms by the contributions of the electrons in the 2p orbital of O1atom and the5s and5p orbitals of Sn1atom.

关 键 词：锡石 苯乙烯膦酸 吸附 密度泛函理论 

分 类 号：TD923[矿业工程—选矿]