Removal of heavy metal ions from wastewater using two-dimensional transition metal carbides

Yathrib Ajaj; Ali Basem; Mohammad H Khaddour; Anupam Yadav; Mandeep Kaur; Rohit Sharma; Majed Alsubih; Saiful Islam; Rahadian Zainul

doi:10.1016/j.jmgm.2024.108774

Removal of heavy metal ions from wastewater using two-dimensional transition metal carbides

J Mol Graph Model. 2024 Apr 16:130:108774. doi: 10.1016/j.jmgm.2024.108774. Online ahead of print.

Authors

Yathrib Ajaj¹, Ali Basem², Mohammad H Khaddour³, Anupam Yadav⁴, Mandeep Kaur⁵, Rohit Sharma⁶, Majed Alsubih⁷, Saiful Islam⁷, Rahadian Zainul⁸

Affiliations

¹ Engineering Department, College of Engineering and Computer Science, German University of Technology in Oman, Oman.
² Faculty of Engineering, Warith Al-Anbiyaa University, Karbala, 56001, Iraq.
³ Department of Chemical Engineering and Petroleum Industries, Al-Amarah University College, Maysan, Iraq.
⁴ Department of Computer Engineering and Application, GLA University, Mathura, 281406, India.
⁵ Department of Chemistry, School of Sciences, Jain (Deemed-to-be) University, Bengaluru, Karnataka, 560069, India; Department of Sciences, Vivekananda Global University, Jaipur, Rajasthan, 303012, India.
⁶ School of Engineering and Technology, Shobhit University, Gangoh, Uttar Pradesh, 247341, India; Department of Mechanical Engineering, Arka Jain University, Jamshedpur, Jharkhand, 831001, India.
⁷ Civil Engineering Department, College of Engineering, King Khalid University, Abha, 61421, Saudi Arabia.
⁸ 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. Electronic address: rahadianzmsiphd@fmipa.unp.ac.id.

PMID: 38648693
DOI: 10.1016/j.jmgm.2024.108774

Abstract

Water is an indispensable material for human life. Unfortunately, the development of industrial activities has reduced the quality of water resources in the world. Meantime, heavy metals are an important factor in water pollution due to their toxicity. This study highlights the method for the capture of heavy metal ions from wastewater using the procedure of adsorption. The adsorption of toxic heavy metal ions (Pb²⁺, Hg²⁺, and Cd²⁺) on Ca₂C as well as Cr₂C carbide-nitride MXene monolayers is investigated using the density functional theory. We have carried out the optimization of the considered MXenes by nine DFT functionals: PBE, TPSS, BP86, B3LYP, TPSSh, PBE0, CAM-B3LYP, M11, and LC-WPBE. Our results have shown a good agreement with previously measured electronic properties of the Ca₂C and Cr₂C MXene layers and the PBE DFT method. The calculated cohesive energy for the Ca₂C and Cr₂C MXene monolayers are -4.12 eV and -4.20 eV, respectively, which are in agreement with the previous studies. The results reveal that the adsorbed heavy metal ions have a substantial effect on the electronic properties of the considered MXene monolayers. Besides, our calculations show that the metal/MXene structures with higher electron transport rates display higher binding energy as well as charge transfers between the metal and Ca₂C and Cr₂C layers. Time-dependent density functional analysis also displayed "ligand to metal charge transfer" excitations for the metal/MXene systems. The larger Ebin for the Pb@Ca₂C as well as Pb@Cr₂C are according to larger redshifts which are expected (Δλ = 45 nm and 71 nm, respectively). Our results might be helpful for future research toward the application of carbide-nitride MXene materials for removing wastewater pollutants.

Keywords: Carbide-nitride; Density functional theory; Heavy metals; MXene; Wastewater treatment.