The DFT study of cyclohexyl hydroxamic acid as a collector in scheelite flotation
The DFT study of cyclohexyl hydroxamic acid as a collector in scheelite flotation
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DOI：
10.1016/j.mineng.2013.04.025
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发表时间：
2013-08
影响因子：
4.8
通讯作者：
Gang Zhao;Hong Zhong;X. Qiu;Shuai Wang;Yude Gao;Zi-Chi Dai;Jianping Huang;Guangyi Liu
中科院分区：
文献类型：
--
作者：
Gang Zhao;Hong Zhong;X. Qiu;Shuai Wang;Yude Gao;Zi-Chi Dai;Jianping Huang;Guangyi Liu
通过密度泛函理论计算、矿物浮选试验、吸附测定和Zeta电位测定，研究了环己基异羟肟酸（CHA）作为白钨矿浮选新捕收剂的性能。DFT计算结果表明，CHA和苯甲酰异羟肟酸（BHA）的阴离子比其阴离子和中性分子具有更强的化学活性，BHA分子中苯基被环己基取代对异羟肟酸类捕收剂的供电子能力有显著影响.在碱性水溶液中，CHA或BHA的二价阴离子中的两个氧原子比其他原子带更多的负电荷，因此成为它们的反应中心。CHA的二价阴离子具有较高的原子电荷值、最高占据分子轨道（HOMO）能、较大的偶极矩和与Ca ~（2+）的结合能，对白钨矿的捕收能力较BHA强。此外，浮选试验、吸附测定和Zeta电位测定结果表明，CHA的捕收能力强于BHA，与计算结果吻合较好。
In this paper, cyclohexyl hydroxamic acid (CHA) was investigated as a new collector for scheelite flotation by the Density Functional Theory (DFT) calculation, mineral flotation tests, adsorption measurement and zeta potential determination. The DFT computation results indicated that the dianion of CHA or benzoylhydroxamic acid (BHA) exhibited stronger chemical reactivity than their anions and neutral molecules, and that the replacement of phenyl group by cyclohexyl group in BHA molecule significantly impacted the electron donating ability of hydroxamate collectors. In alkaline aqueous solutions, the two oxygen atoms in the dianions of CHA or BHA charged more negative charges than other atoms, and hence became their reactive center. The dianion of CHA exhibited higher atomic charge value, HOMO (Highest Occupied Molecular Orbital) energy, bigger dipole moment and binding energy with Ca2+, thus it had stronger collecting ability for scheelite than that of BHA. In addition, the results of flotation tests, adsorption measurement and zeta potential determination validated that the collecting capability of CHA was stronger than that of BHA, which achieved excellent agreement with computational analysis.