采用Co_(3)O_(4)吸附脱除模拟柴油中的喹啉、吡啶或苯胺,考察了最佳吸附温度、吸附时间等条件,同时进行了吸附热力学和动力学研究;基于第一性原理对Co_(3)O_(4)晶胞进行相分析,对3种氮化物进行最高占据分子轨道(HOMO)-最低未占据分子轨...采用Co_(3)O_(4)吸附脱除模拟柴油中的喹啉、吡啶或苯胺,考察了最佳吸附温度、吸附时间等条件,同时进行了吸附热力学和动力学研究;基于第一性原理对Co_(3)O_(4)晶胞进行相分析,对3种氮化物进行最高占据分子轨道(HOMO)-最低未占据分子轨道(LUMO)分析,计算了吸附构型的吸附能和最稳定吸附构型的Mulliken电荷转移与电子密度。结果表明:在15 mL模拟柴油中加入0.6 g Co_(3)O_(4),苯胺、吡啶、喹啉的最佳吸附温度分别为20、20和30℃,最佳吸附时间分别为30、30、40 min,吸附容量由大到小顺序均为苯胺>吡啶>喹啉。热力学与动力学分析表明,喹啉、吡啶、苯胺的吸附均更符合多分子层吸附的Freundlich模型和准二级动力学方程。HOMO-LUMO分析结果表明,Co_(3)O_(4)为电子接受体,3种氮化物为电子给予体,Co_(3)O_(4)对喹啉、吡啶的配位吸附结构最稳定,对苯胺的π络合吸附最稳定。电荷转移计算表明,苯胺、吡啶、喹啉向Co_(3)O_(4)团簇转移的电荷数分别为0.423、0.394、0.368,说明Co_(3)O_(4)吸附3种氮化物的吸附能力大小为苯胺>吡啶>喹啉;电子密度图结果表明,最稳定吸附结构中Co_(3)O_(4)与3种氮化物均形成了化学键。展开更多
This study was about the effect of pH and small molecule organic compound on the phase behavior of SDS/CTAB/H 2O mixture.The ATPS regions and LC regions were mainly discussed.It was shown that when the pH of the syste...This study was about the effect of pH and small molecule organic compound on the phase behavior of SDS/CTAB/H 2O mixture.The ATPS regions and LC regions were mainly discussed.It was shown that when the pH of the system was not neutral LC regions enlarged but ATPS regions reduced.In the condition of strong acid,the ATPS a region in which anionic surfactant in excess would extend to the SDS-H 2O axis of the pseudo phase diagram of SDS/CTAB/H 2O system.Small molecule organic compound that was not ionized in aqueous solution combined with water in the form of hydrogen bond.For this reason,the hydration of surfactant decrease and cationic surfactant and anionic surfactant integrate to form precipitate.So the surfactant-rich phase of ATPS showed milky white and the polarizing appearance was not clear.展开更多
文摘采用Co_(3)O_(4)吸附脱除模拟柴油中的喹啉、吡啶或苯胺,考察了最佳吸附温度、吸附时间等条件,同时进行了吸附热力学和动力学研究;基于第一性原理对Co_(3)O_(4)晶胞进行相分析,对3种氮化物进行最高占据分子轨道(HOMO)-最低未占据分子轨道(LUMO)分析,计算了吸附构型的吸附能和最稳定吸附构型的Mulliken电荷转移与电子密度。结果表明:在15 mL模拟柴油中加入0.6 g Co_(3)O_(4),苯胺、吡啶、喹啉的最佳吸附温度分别为20、20和30℃,最佳吸附时间分别为30、30、40 min,吸附容量由大到小顺序均为苯胺>吡啶>喹啉。热力学与动力学分析表明,喹啉、吡啶、苯胺的吸附均更符合多分子层吸附的Freundlich模型和准二级动力学方程。HOMO-LUMO分析结果表明,Co_(3)O_(4)为电子接受体,3种氮化物为电子给予体,Co_(3)O_(4)对喹啉、吡啶的配位吸附结构最稳定,对苯胺的π络合吸附最稳定。电荷转移计算表明,苯胺、吡啶、喹啉向Co_(3)O_(4)团簇转移的电荷数分别为0.423、0.394、0.368,说明Co_(3)O_(4)吸附3种氮化物的吸附能力大小为苯胺>吡啶>喹啉;电子密度图结果表明,最稳定吸附结构中Co_(3)O_(4)与3种氮化物均形成了化学键。
文摘This study was about the effect of pH and small molecule organic compound on the phase behavior of SDS/CTAB/H 2O mixture.The ATPS regions and LC regions were mainly discussed.It was shown that when the pH of the system was not neutral LC regions enlarged but ATPS regions reduced.In the condition of strong acid,the ATPS a region in which anionic surfactant in excess would extend to the SDS-H 2O axis of the pseudo phase diagram of SDS/CTAB/H 2O system.Small molecule organic compound that was not ionized in aqueous solution combined with water in the form of hydrogen bond.For this reason,the hydration of surfactant decrease and cationic surfactant and anionic surfactant integrate to form precipitate.So the surfactant-rich phase of ATPS showed milky white and the polarizing appearance was not clear.
