title: A mechanistic study on Decontamination of Methyl Orange Dyes from Aqueous Phase by Mesoporous Pulp Waste and Polyaniline.
abstract: 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 S1state. In contrast, hydrogen bond and Van Der Waals interactions between PANI and MO are both enhanced in S1state. 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 S1state and the adsorption of MO on PANI is more favorable in S1state. Therefore, the photoexcitation should be controlled during the MO adsorption by MPW and applied for MO adsorption by PANI.
authors.affiliation: College of Physics and Materials Science, Henan Normal University, Xinxiang 453007, China.
authors.forename: Donglin
authors.initials: D
authors.lastname: Li
authors.affiliation: College of Physics and Materials Science, Henan Normal University, Xinxiang 453007, China.
authors.forename: Yonggang
authors.initials: Y
authors.lastname: Yang
authors.affiliation: College of Physics and Materials Science, Henan Normal University, Xinxiang 453007, China.
authors.forename: Chaozheng
authors.initials: C
authors.lastname: Li
authors.affiliation: College of Physics and Materials Science, Henan Normal University, Xinxiang 453007, China. Electronic address: yf-liu@htu.cn.
authors.forename: Yufang
authors.initials: Y
authors.lastname: Liu
mesh_terms: D000327:Adsorption; D000814:Aniline Compounds / Q000737:chemistry*; D001391:Azo Compounds / Q000737:chemistry*; D004396:Coloring Agents / Q000737:chemistry*; D006860:Hydrogen Bonding; D055672:Static Electricity; D013816:Thermodynamics; D014866:Waste Products; D014874:Water Pollutants, Chemical / Q000737:chemistry
chemical_list: D000814:Aniline Compounds; D001391:Azo Compounds; D004396:Coloring Agents; D014866:Waste Products; D014874:Water Pollutants, Chemical; C416807:polyaniline; C100258:methyl orange
keywords: adsorption; mesoporous pulp waste; methyl orange; polyaniline; thermodynamics