Mohamed J. Saadh, Waqed H. Hassan, Ahmed K. Nemah, Mohammed Khaleel Jameel, Pawan Sharma, Abhishek Kumar, Mohd Abul Hasan, Saiful Islam, Rahadian Zainul
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. © 2024 Elsevier B.V.
Faculty of Pharmacy, Middle East University, Amman, 11831, Jordan; University of Warith Al-Anbiyaa, Kerbala, 56001, Iraq; Department of Civil Engineering, College of Engineering, University of Kerbala, Kerbala, 56001, Iraq; Department of Chemical Engineering and Petroleum Industries, Al-Amarah University College, Maysan, Iraq; Department of Medical Laboratory Technology, University of Imam Jaafar AL-Sadiq, Iraq; Department of Chemistry, School of Sciences, Jain (Deemed-to-be) University, Karnataka, Bengaluru, 560069, India; Department of Sciences, Vivekananda Global University, Rajasthan, Jaipur, 303012, India; School of Pharmacy-Adarsh Vijendra Institute of Pharmaceutical Sciences, Shobhit University, Uttar Pradesh, Gangoh, 247341, India; Department of Pharmacy, Arka Jain University, Jharkhand, Jamshedpur, 831001, India; Civil Engineering Department, College of Engineering, King Khalid University, Abha, 61421, Saudi Arabia; Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang, Indonesia; Center for Advanced Material Processing, Artificial Intelligence, and Biophysics Informatics (CAMPBIOTICS), Universitas Negeri Padang, Indonesia; Research Fellow, INTI International University, Negeri Sembilan, Nilai, 71800, Malaysia; Professor Fellow, Superior University, Lahore, Pakistan
