Adsorption mechanism of 2-mercaptobenzothiazole on chalcopyrite and sphalerite surfaces: Ab initio and spectroscopy studies
Adsorption mechanism of 2-mercaptobenzothiazole on chalcopyrite and sphalerite surfaces: Ab initio and spectroscopy studies
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2-巯基苯并噻唑在黄铜矿和闪锌矿表面的吸附机理：从头算和光谱研究
DOI：
10.1016/s1003-6326(15)63854-7
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发表时间：
2015-07-01
影响因子：
4.5
通讯作者：
Wang, Xing-jie
中科院分区：
文献类型：
--
作者：
Jiao, Fen;Qin, Wen-qing;Wang, Xing-jie
采用傅里叶变换红外 (FTIR) 和密度泛函理论研究了捕收剂 2-巯基苯并噻唑 (MBT) 与黄铜矿和闪锌矿表面的相互作用机制。 FTIR结果表明，在黄铜矿表面观察到MBT的一些特征峰，包括C=N、C=N-S和C-S伸缩振动峰，吸附产物为CuMBT。但闪锌矿表面没有MBT的特征峰。 MBT的硫酮分子形式是最有效和稳定的，N和环外S是金属原子亲核攻击的更有利的反应位点。与ZnS(110)相比，MBT更容易吸附在CuFeS2(112)上。 MBT 的附着是由于 CuFeS2 (112) 上环外 S p 和 s 轨道与 Cu d 轨道的强键合以及从 Cu 原子到 S 原子的电子转移而发生的。在真空条件下，硫酮分子形式的MBT不能自发地吸附在ZnS(110)上。
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.