Theoretical Study of Cu (II) and Pb (II) Adsorption on Amine Functionalized Porous Carbon

Abstract:

The current study was carried out by determining structural and energetic parameters to theoretically validate the experimental results of the adsorption efficiency of amine-functionalized porous carbon for the elimination of Cu²⁺ ions and Pb²⁺ and detail the reaction mechanism in the aqueous medium. The Density Functional Theory calculations, molecular dynamics, and Monte Carlo simulations were used to investigate the adsorption enhancement mechanism. The calculations were performed using the Dmol3 module of the Materials Studio program (MatS) using the exchange-correlation function M-11L2. DFT calculations were determined for porous carbon (PC) and porous carbon functionalized by ethylene diamine (PC-ED). Indeed, this study aims to reveal the functionalization influence on improving the adsorption efficiency of Cu²⁺ and Pb²⁺ by porous carbon (PC). Overall, the study attempts to explain the experimental results of the improved interactivity of porous carbon functionalized by ethylene diamine concerning Cu²⁺ and Pb²⁺ ions, compared to the reactivity of these ions with the group carboxyl characterizes the porous carbon (PC). The Molecular dynamics and Monte Carlo simulations were used to clarify the interactions between Cu²⁺ or Pb²⁺ ions and porous carbon modelled in the presence or absence of ethylene diamine (PC–ED) function. Hence, the theoretical study showed that the presence of ethylene diamine (C₂H₄(NH₂)₂)_m forms more ligands towards the ions of metal M²⁺ with the interaction bounds lower than ≤ 2.5 Å. The same result is shown by the small adsorption energy obtained in the range of -1140 to -200 kcal/mol for and -1200 to -600 kcal/mol for Pb²⁺ and Cu²⁺, respectively. Therefore, more adsorption of Cu²⁺ and Pb²⁺ ions. The theoretical results obtained agree with the experimental results.

• Periodical: International Journal of Engineering Research in Africa (Volume 73)
• Pages: 39-60
• DOI: https://doi.org/10.4028/p-3IKnaJ
• Online since: May 2025
• Authors: Rachid Oukhrib, Salaheddine Farsad, Mohamed Benafqir, Avni Berisha, Mustapha Ait El Had, Mahamadou Seydou, Noureddine Elboughdiri*, Noureddine El Alem
• Keywords: Adsorption, Heavy Metal, Molecular Dynamics, Monte Carlo Simulations, Porous Carbon Functionalized, Theoretical Calculations

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