Computational study of the interaction of heavy metal ions, Cd(II), Hg(II), and Pb(II) on lignin matrices
| Autor: | Anna Karla dos Santos Pereira, Helhe Daiany Cabral Silva Pimentel, Thifany Justo Santos, Juliana Paggiaro, Douglas Henrique Pereira, Grasiele Soares Cavallini |
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| Rok vydání: | 2021 |
| Předmět: |
Ions
Cadmium Metal ions in aqueous solution Enthalpy Inorganic chemistry Binding energy chemistry.chemical_element Mercury Computer Graphics and Computer-Aided Design Lignin Gibbs free energy Mercury (element) chemistry.chemical_compound symbols.namesake Kinetics chemistry Lead Metals Heavy Materials Chemistry symbols Adsorption Physical and Theoretical Chemistry Spectroscopy |
| Zdroj: | Journal of molecular graphicsmodelling. 111 |
| ISSN: | 1873-4243 |
| Popis: | Contamination by heavy metal ions, particularly in water resources, is a severe environmental problem. In this study, the interaction of metal ions, namely, Cadmium Cd(II), Mercury Hg(II), and Lead Pb(II), on lignin matrices was investigated based on theoretical calculations. Binding energy (ΔEBind) values proved that the Pb(II) interacted better with lignin matrices than Cd(II) or Hg(II), having energy values between −8.4 kcal mol−1 to −20.2 kcal mol−1. The Gibbs energy (ΔG) and enthalpy (ΔH) values for Pb(II) were |
| Databáze: | OpenAIRE |
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