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首页> 外文期刊>Environmental research >A mechanistic study on Decontamination of Methyl Orange Dyes from Aqueous Phase by Mesoporous Pulp Waste and Polyaniline
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A mechanistic study on Decontamination of Methyl Orange Dyes from Aqueous Phase by Mesoporous Pulp Waste and Polyaniline

机译：介孔纸浆废料和聚苯胺对水相中甲基橙染料的去污机理研究

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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_1 state. In contrast, hydrogen bond and Van Der Waals interactions between PANI and MO are both enhanced in S_1 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_1 state and the adsorption of MO on PANI is more favorable in S_1 state. Therefore, the photoexcitation should be controlled during the MO adsorption by MPW and applied for MO adsorption by PANI.
机译：色散校正密度泛函理论（DFT-D3）用于研究介孔纸浆废物（MPW）和聚苯胺（PANI）吸附去除水溶液中甲基橙（MO）染料的机理。尽管研究了如此大的系统，但由于方法足够精确，因此结果绝对可靠。结果表明，氢键和范德华相互作用在MPW和PANI的MO吸附中起重要作用。对于MPW的MO吸附，氢键和范德华力相互作用在S_1状态下均减弱。相反，PANI和MO之间的氢键和Van Der Waals相互作用在S_1状态下均得到增强。焓和自由能变化等热力学参数表明，MPW和PANI对MO的吸附是自发的并且是放热的。在S_1状态下，MO在MPW上的吸附效果较差，在S_1状态下，MO在PANI上的吸附效果更佳。因此，在MPW的MO吸附过程中应控制光激发，并通过PANI进行MO吸附。

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