Document Type : Original Article
Authors
1
Production Technology Department, Faculty of Technology and Education, Helwan University, Sary El-Qopa P.O.11281, Cairo, Egypt
2
Basic Science Department, Faculty of Technology and Education, Helwan University, Sary El-Qopa P.O.11281, Cairo, Egypt
3
Department of Applied Physics and Institute of Natural Sciences, College of Applied Science, Kyung Hee University, Suwon 446-701, Republic of Korea
4
Spectroscopy Department, National Research Centre, 33 El-Bohouth St., 12622, Dokki, Giza, Egypt
5
Molecular Modeling and Spectroscopy Laboratory, Centre of Excellence for Advanced Science, National Research Centre, 33 El-Bohouth St., 12622, Dokki, Giza, Egypt
Abstract
Polyethylene terephthalate (PET) is one of the most commonly produced synthetic plastics worldwide. According to its cost effective and easy handling it is a subject of extensive work in both theoretical and experimental aspects. In this work a model is designed to describe the possible interaction between PET and di-hydrated Cd and di-hydrated Pb. The scheme of interaction is described then the global reactivity descriptors are calculated at density functional theory DFT at B3LYP with SDD basis set. Thermochemical parameters including enthalpy; entropy; free energy; heat capacity and heat of formation will be calculated at PM6 semi-empirical level of theory. Results indicated that, hydrated Pb and Cd could be coordinated with PET which indicated that ability of PET to remediate Cd and Pb from the environment. It could be concluded that, PET is an effective tool to remediate di-hydrated Cd and di-hydrated Pb from wastewater.
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