| 烷基吗啉在氯化钠和氯化钾表面的吸附 |
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| 引用本文： | 宋兴福,顾启东,汪瑾,李辉林,李小松,于建国. 烷基吗啉在氯化钠和氯化钾表面的吸附[J]. 化工学报, 2011, 62(2): 439-443 |
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| 作者姓名： | 宋兴福 顾启东 汪瑾 李辉林 李小松 于建国 |
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| 作者单位： | 华东理工大学国家盐湖资源综合利用工程技术研究中心；青海盐湖工业集团股份有限公司 |
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| 摘 要： | 采用密度泛函理论(DFT)的PW91方法,研究了十二烷基吗啉(DMP)分子在带缺陷的NaCl(100)和KCl(100)上的吸附情况.缺陷引入后晶体表面离子电荷发生较大变化,使得NaCl(100)表现出正电性,而KCl(100)则表现出负电性.DMP在NaCl(100)的Na顶位发生吸附,吸附能约为-157.00 kJ...
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| 关 键 词： | 密度泛函理论 吸附 KCI NaCl 烷基吗啉 浮选 |
Adsorption of alkylmorphline on surfaces of NaCl and KCl |
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| SONG Xingfu,GU Qidong,WANG Jin,LI Huilin,LI Xiaosong,YU Jianguo. Adsorption of alkylmorphline on surfaces of NaCl and KCl[J]. Journal of Chemical Industry and Engineering(China), 2011, 62(2): 439-443 |
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| Authors: | SONG Xingfu GU Qidong WANG Jin LI Huilin LI Xiaosong YU Jianguo |
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| Abstract: | The adsorption of alkylmorpholine (DMP）on NaCl and KCl crystals was studied with the density functional theory (GGA-PW91）using computer simulation, where NaCl (100）with F color center and KCl (100）with O-2 defect.The charges of ions on NaCl(100）are changed to positive by F color center, while the charges of ions on KCl (100）are changed to negative by O-2.The adsorption energy of DMP on Na-top is -157.00 kJ·mol-1 and that on KCl (100）with O-2 is -59.14 kJ·mol-1.Therefore, DMP can be adsorbed on both NaCl and KCl, and the interaction between NaCl and DMP is stronger.The flotation experiments on the overflow potash ore containing alkylmorpholine indicate that the flotation recovery for NaCl is high, while the recovery of KCl is low.This result reflects different adsorption characteristics of DMP on surfaces of NaCl and KCl, which corroborates the result of computer simulation. |
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