Li Donglin, Yang Yonggang, Li Chaozheng, Liu Yufang
College of Physics and Materials Science, Henan Normal University, Xinxiang 453007, China.
College of Physics and Materials Science, Henan Normal University, Xinxiang 453007, China.
Environ Res. 2017 Apr;154:139-144. doi: 10.1016/j.envres.2016.12.027. Epub 2017 Jan 6.
The dispersion-corrected density functional theory (DFT-D3) is used to investigate the mechanism of mesoporous pulp waste (MPW) and polyaniline (PANI) adsorptive removal methyl orange (MO) dye from their aqueous solutions. The results are absolutely reliable because of the sufficiently accurate method although such big systems are studied. It is demonstrated that hydrogen bond and Van Der Waals interactions play a significant role in MO adsorption by MPW and PANI. For MO adsorption by MPW, hydrogen bond and Van Der Waals interactions are both weakened in S state. In contrast, hydrogen bond and Van Der Waals interactions between PANI and MO are both enhanced in S state. The thermodynamic parameters such as enthalpy and free energy change reveal that the MO adsorption by MPW and PANI are spontaneous and exothermic. The adsorption of MO on MPW is less favorable in S state and the adsorption of MO on PANI is more favorable in S state. Therefore, the photoexcitation should be controlled during the MO adsorption by MPW and applied for MO adsorption by PANI.
采用色散校正密度泛函理论（DFT-D3）研究了介孔纸浆废料（MPW）和聚苯胺（PANI）从水溶液中吸附去除甲基橙（MO）染料的机理。尽管研究的是如此大的体系，但由于方法足够精确，结果绝对可靠。结果表明，氢键和范德华相互作用在MPW和PANI对MO的吸附中起重要作用。对于MPW对MO的吸附，氢键和范德华相互作用在S态均减弱。相比之下，PANI与MO之间的氢键和范德华相互作用在S态均增强。焓变和自由能变等热力学参数表明，MPW和PANI对MO的吸附是自发的且放热的。MO在MPW上的吸附在S态不太有利，而MO在PANI上的吸附在S态更有利。因此，在MPW对MO的吸附过程中应控制光激发，并将其应用于PANI对MO的吸附。
