A combined DFT, Monte Carlo, and MD simulations of adsorption study of heavy metals on the carbon graphite (111) surface

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dc.authoridBARKA, Noureddine/0000-0002-9201-2820
dc.authoridSadiq, M'hamed/0000-0001-7580-2153
dc.contributor.authorKhnifira, M.
dc.contributor.authorBoumya, W.
dc.contributor.authorAttarki, J.
dc.contributor.authorMahsoune, A.
dc.contributor.authorSadiq, M.
dc.contributor.authorAbdennouri, M.
dc.contributor.authorKaya, S.
dc.date.accessioned2024-10-26T18:05:50Z
dc.date.available2024-10-26T18:05:50Z
dc.date.issued2022
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractThis work investigated the adsorption mechanism of heavy metals: silver (Ag), mercury (Hg), cadmium (Cd), palladium (Pd), and zinc (Zn) on the carbon graphite (111) surface based on density functional theory (DFT), Metropolis Monte Carlo (MMC), and the molecular dynamics (MD) simulation methods. The obtained results from the adsorption of these species showed that the process is spontaneous and exothermic in nature. The maximum adsorption capacities were obtained in neutral to low acid medium, and the interaction between Hgcarbon graphite was more favored than other systems. These findings showed that carbon graphite was more efficient in the removal of the studied metals. Moreover, this study better explains the adsorption mechanism of heavy metals onto carbon graphite and gives a theoretical basis for the wider application of graphite adsorbent in the removal of heavy metals. This paper provides theoretical support for heavy metals removal in various mediums and also provides some new ideas for the secondary utilization of quantum chemical descriptors and molecular dynamics simulation methods.
dc.identifier.doi10.1016/j.chphi.2022.100121
dc.identifier.issn2667-0224
dc.identifier.scopus2-s2.0-85141283455
dc.identifier.scopusqualityQ3
dc.identifier.urihttps://doi.org/10.1016/j.chphi.2022.100121
dc.identifier.urihttps://hdl.handle.net/20.500.12418/29206
dc.identifier.volume5
dc.identifier.wosWOS:000904370800004
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofChemical Physics Impact
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectHeavy metal
dc.subjectAdsorption
dc.subjectCarbon graphite
dc.subjectDFT
dc.subjectMolecular dynamic simulations
dc.titleA combined DFT, Monte Carlo, and MD simulations of adsorption study of heavy metals on the carbon graphite (111) surface
dc.typeArticle

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