Adsorption behavior of barium ions onto ZnO surfaces: Experiments associated with DFT calculations

被引：33

作者：

Abdulkhair, Babiker ^{[1
,2
]}

Salih, Mutaz ^{[3
]}

Modwi, Abueliz ^{[4
]}

Adam, Fatima ^{[1
]}

Elamin, Nuha ^{[1
]}

Seydou, Mahamadou ^{[5
]}

Rahali, Seyfeddine ^{[4
]}

机构：

[1] Imam Mohammad Ibn Saud Islamic Univ IMSIU, Chem Dept, Coll Sci, Riyadh, Saudi Arabia

[2] Sudan Univ Sci & Technol, Coll Sci, Chem Dept, Khartoum, Sudan

[3] Shaqra Univ, Dept Chem Hurrymila, Coll Sci & Humanities, Shaqra, Saudi Arabia

[4] Qassim Univ, Dept Chem, Coll Arts & Sci, Ar Rass, Saudi Arabia

[5] Univ Paris, CNRS, UMR 7086, ITODYS, 15 Rue JA de Baif, F-75013 Paris, France

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2021年 / 1223卷

关键词：

Spherical ZnO; Barium ions removal; Density functional theory; Chemisorption; ACTIVATED CARBON; WASTE-WATER; REMOVAL; NANOPARTICLES; EFFICIENCY;

D O I：

10.1016/j.molstruc.2020.128991

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：

This work aimed to evaluate and optimize parameters for the removal of barium (Ba2+) ions on ZnO spherical nanoparticles. Spherical ZnO nanoparticles was fabricated using over-simplistic applying arabinose sugar followed by evaporation methods. The physicochemical properties of the ZnO nanoparticles were studied using XRD, SEM, EDX, and FTIR. The maximum adsorption capacity of Ba2+ by ZnO nanoparticles was 64.6 mg/g. In isotherm studies, the Langmuir model is well-fitted to the sorption data. Kinetic pseudo-second-order models best illustrated the adsorption mechanism of barium (Ba2+) ions. Based on the density functional theory calculation, the barium (Ba2+) ion adsorption onto the ZnO surface is strong chemisorption with an exothermic adsorption energy of -291.3 kJ/mol. (C) 2020 Elsevier B.V. All rights reserved.

引用

页数：9

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