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·mol-1;DMP在KCl(100)的K顶位发生吸附,吸附能约为-59.14 kJ·mol-1。因此,氯化钠和氯化钾都对DMP有吸附作用,而氯化钠对DMP的吸附强于氯化钾。含有烷基吗啉的溢流细晶的浮选结果表明:烷基吗啉对氯化钠有很高的浮选回收率,而对氯化钾的浮选回收率则较低。浮选结果很好地印证了模拟计算所得出的烷基吗啉在氯化钠和氯化钾表面的不同吸附特征。
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.
出处
《化工学报》
EI
CAS
CSCD
北大核心
2011年第2期439-443,共5页
CIESC Journal
基金
国家'十一五'科技支撑计划项目(2006BAB09B02)
上海市重点学科建设项目(B506)
新世纪优秀人才支持计划项目(NCET-08-0776)
中央高校基本科研业务费专项资金项目
