Experimental and theoretical study using DFT method for the competitive adsorption of two cationic dyes from wastewaters

被引：76
作者：
Regti, Abdelmajid [1 ,3 ]
Ben El Ayouchia, Hicham [2 ,3 ]
Laamari, My Rachid [1 ,3 ]
Stiriba, Salah Eddine [2 ,3 ]
Anane, Hafid [2 ,3 ]
El Haddad, Mohammadine [1 ,3 ]
机构：
[1] Univ Cadi Ayyad, Fac Poly Disciplinaire, Equipe Chim Analyt & Environm, BP 4162, Safi 46000, Morocco
[2] Univ Cadi Ayyad, Fac Poly Disciplinaire, Equipe Chim Mol Mat & Modelisat, BP 4162, Safi 46000, Morocco
[3] Univ Valencia, Inst Ciencia Mol ICMol, C Catedrat Jose Beltran 2, Valencia 46980, Spain
来源：
APPLIED SURFACE SCIENCE | 2016年 / 390卷
关键词：
Adsorption; Carbon from medlar; Competition; DFT-derived indices; Electrophilicity; BOND-FORMATION; AQUEOUS-SOLUTIONS; METHYLENE-BLUE; ACTIVATED CLAY; ELF ANALYSIS; DECOLORIZATION; EQUILIBRIUM; REACTIONS; REACTIVITY; REMOVAL;
D O I：
10.1016/j.apsusc.2016.08.059
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The adsorption of cationic dyes, Basic Yellow (BY28) and Methylene Blue (MB) on a new activated carbon from medlar species were studied in both single and binary system. Some experimental parameters, namely, pH, amount of adsorbent and contact time are studied. Quantum chemical results indicate that the adsorption efficiency was directly related to the dye electrophilicity power. Some theorical parameters were calculated and proved that MB is more electrophilic than BY28, than greatest interaction with surface sites. Kinetic study showed that the adsorption follows the pseudo second-order model and Freundlich was the best model to describe the phenomenon in the single and binary system. According to the local reactivity results using Parr functions, the sulphur and nitrogen atoms will be the main adsorption sites. (C) 2016 Elsevier B.V. All rights reserved.
引用
收藏
页码：311 / 319
页数：9
相关论文
共 36 条
  • [1] Adsorption of reactive dye from an aqueous solution by chitosan: isotherm, kinetic and thermodynamic analysis
    Annadurai, Gurusamy
    Ling, Lai Yi
    Lee, Jiunn-Fwu
    [J]. JOURNAL OF HAZARDOUS MATERIALS, 2008, 152 (01) : 337 - 346
  • [2] Efficiency comparison of ozonation, photolysis, photocatalysis and photoelectrocatalysis methods in real textile wastewater decolorization
    Cardoso, Juliano Carvalho
    Bessegato, Guilherme Garcia
    Boidrin Zanoni, Maria Valnice
    [J]. WATER RESEARCH, 2016, 98 : 39 - 46
  • [3] Decolourization of reactive dyes by thin film immobilized surface photoreactor using solar irradiation
    Damodar, Rahul A.
    Jagannathan, K.
    Swaminathan, T.
    [J]. SOLAR ENERGY, 2007, 81 (01) : 1 - 7
  • [4] Understanding the origin of the asynchronicity in bond-formation in polar cycloaddition reactions. A DFT study of the 1,3-dipolar cycloaddition reaction of carbonyl ylides with 1,2-benzoquinones
    Domingo, L. R.
    Aurell, M. J.
    Perez, P.
    Saez, J. A.
    [J]. RSC ADVANCES, 2012, 2 (04) : 1334 - 1342
  • [5] Understanding the reactivity of captodative ethylenes in polar cycloaddition reactions.: A theoretical study
    Domingo, Luis R.
    Chamorro, Eduardo
    Perez, Patricia
    [J]. JOURNAL OF ORGANIC CHEMISTRY, 2008, 73 (12) : 4615 - 4624
  • [6] Understanding the local reactivity in polar organic reactions through electrophilic and nucleophilic Parr functions
    Domingo, Luis R.
    Perez, Patricia
    Saez, Jose A.
    [J]. RSC ADVANCES, 2013, 3 (05) : 1486 - 1494
  • [7] Domingo LR, 2012, CURR ORG CHEM, V16, P2343
  • [8] Origin of the synchronicity in bond formation in polar Diels-Alder reactions: an ELF analysis of the reaction between cyclopentadiene and tetracyanoethylene
    Domingo, Luis R.
    Perez, Patricia
    Saez, Jose A.
    [J]. ORGANIC & BIOMOLECULAR CHEMISTRY, 2012, 10 (19) : 3841 - 3851
  • [9] Decolorization of Acid Orange 7 solution by gas-liquid gliding arc discharge plasma
    Du, ChangMing
    Shi, TaiHong
    Sun, YuWei
    Zhuang, XiaoFeng
    [J]. JOURNAL OF HAZARDOUS MATERIALS, 2008, 154 (1-3) : 1192 - 1197
  • [10] EI-Sayed GO, 2011, DESALINATION, V272, P225
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