Removal of erythrosine B dye from wastewater using Ca2C and Ti2C MXenes: A theoretical study

被引：2

作者：

Saadh, Mohamed J. ^{[1
]}

Hassan, Waqed H. ^{[2
,3
]}

Nemah, Ahmed K. ^{[4
]}

Jameel, Mohammed Khaleel ^{[5
]}

Sharma, Pawan ^{[6
,7
]}

Kumar, Abhishek ^{[8
,9
]}

Hasan, Mohd Abul ^{[10
]}

Islam, Saiful ^{[10
]}

Zainul, Rahadian ^{[11
,12
,13
,14
]}

机构：

[1] Middle East Univ, Fac Pharm, Amman 11831, Jordan

[2] Univ Warith Al Anbiyaa, Kerbala 56001, Iraq

[3] Univ Kerbala, Coll Engn, Dept Civil Engn, Kerbala 56001, Iraq

[4] Al Amarah Univ Coll, Dept Chem Engn & Petr Ind, Maysan, Iraq

[5] Univ Imam Jaafar AL Sadiq, Dept Med Lab Technol, Tehran, Iraq

[6] Jain Deemed Univ, Sch Sci, Dept Chem, Bengaluru 560069, Karnataka, India

[7] Vivekananda Global Univ, Dept Sci, Jaipur 303012, Rajasthan, India

[8] Shobhit Univ, Adarsh Vijendra Inst Pharmaceut Sci, Sch Pharm, Gangoh 247341, Uttar Pradesh, India

[9] Arka Jain Univ, Dept Pharm, Jamshedpur 831001, Jharkhand, India

[10] King Khalid Univ, Coll Engn, Civil Engn Dept, Abha 61421, Saudi Arabia

[11] Univ Negeri Padang, Fac Math & Nat Sci, Dept Chem, Padang, Indonesia

[12] Univ Negeri Padang, Ctr Adv Mat Proc Artificial Intelligence & Biophys, Padang, Indonesia

[13] INTI Int Univ, Nilai 71800, Negeri Sembilan, Malaysia

[14] Super Univ, Lahore, Pakistan

来源：

JOURNAL OF MOLECULAR LIQUIDS | 2024年 / 411卷

关键词：

Dye; Erythrosine B; MXene; Wastewater; Density functional theory;

D O I：

10.1016/j.molliq.2024.125784

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：

In this work, the Ca2C and Ti2C MXenes have been investigated for the adsorption of erythrosine B (EB) dye from wastewater using density functional theory (DFT) calculations. The thermodynamic studies were carried out to examine the feasibility of EB adsorption on the Ca2C and Ti2C MXenes. Our results revealed that the EB adsorption is endothermic and spontaneous in nature with the negative Gibbs free energy values. Moreover, the obtained binding energies for the EB/Ca2C and EB/Ti2C systems are -2.24 eV and -2.96 eV, respectively. Adsorption procedure and binding energies obtained for the EB/Ca2C and EB/Ti2C systems revealed that our findings support the hard and soft acid-base principle. We found that both Ca2C and Ti2C MXenes are effective adsorbents for the removal of the EB from wastewater. Our findings might be helpful for future studies toward the application of carbide MXene materials for removing wastewater pollutants.

引用

页数：5

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