Adsorption mechanism of 2-mercaptobenzothiazole on chalcopyrite and sphalerite surfaces:Ab initio and spectroscopy studies  

巯基苯骈噻唑在黄铜矿和闪锌矿表面的吸附机理:第一性原理分析和光谱研究（英文）

作　　者：焦芬[1] 覃文庆[1] 刘瑞增[1] 王兴杰[1] 

机构地区：[1]中南大学资源加工与生物工程学院,长沙410083

出　　处：《Transactions of Nonferrous Metals Society of China》2015年第7期2388-2397,共10页中国有色金属学报（英文版）

基　　金：Project(51274255)supported by the National Natural Science Foundation of China;Project(502042012)supported by the Postdoctoral Research Station of Central South University,China;Project supported by Co-Innovation Center for Clean and Efficient Utilization of Strategic Metal Mineral Resources,China

摘　　要：Interaction mechanism of the collector,2-mercaptobenzothiazole（MBT）,with chalcopyrite and sphalerite surfaces were investigated by Fourier transform infrared（FTIR） and density functional theory,Results of FTIR showed that some characteristic peaks of MBT were observed on the chalcopyrite surface,including C=N,C=N-S and C-S stretching vibration peaks,and the adsorption product was CuMBT.But there were no characteristic peaks of MBT on the sphalerite surface.The thione molecular form of MBT was the most efficient and stable,N and exocyclic S were the more favourable reactive sites for nucleophilic attacked by metal atoms.Compared with ZnS（110）,MBT is more readily adsorbed on CuFeS2（112）.Attachment of MBT occurs due to strong bonding through exocyclic S p and s orbits with Cu d orbit on CuFeS2（112） and electron transfer from Cu atom to S atom.Under the vacuum condition,MBT in the form of thione molecular cannot be adsorbed on ZnS（110） spontaneously.通过红外光谱分析和密度泛函理论对2-巯基苯骈噻唑(MBT)与黄铜矿和闪锌矿表面的作用机理进行研究。红外光谱分析结果表明,当药剂与矿物作用后,黄铜矿表面出现MBT的特征峰,包括C=N,C=N-S和C-S的伸缩振动峰,其表面出现吸附产物CuMBT;但是,在闪锌矿表面未发现药剂MBT的特征峰。MBT以硫酮分子形式存在时更稳定,N原子和环外S原子易与金属发生反应,为反应活性位点。与闪锌矿(110)面相比,MBT更容易吸附在黄铜矿(112)面,它是通过五元环外的S原子的p和s轨道与Cu原子的d轨道形成正配键,从而在黄铁矿表面发生吸附。在真空条件下,以硫酮分子形式存在的MBT很难自发地吸附在闪锌矿(110)面。

关 键 词：CHALCOPYRITE SPHALERITE 2-MERCAPTOBENZOTHIAZOLE adsorption mechanism density functional theory 

分 类 号：O647.3[理学—物理化学]