First principles study of the adsorption of hydrated heavy metals on graphene quantum dots

Abdelsalam, Hazem; Teleb, Nahed H.; Yahia, I.S.; Zahran, H.Y.; Elhaes, Hanan; Ibrahim, Medhat

doi:10.1016/j.jpcs.2019.02.014

Cited by 61 publications

(25 citation statements)

References 52 publications

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“…In this section, the electronic properties during the sorption process have been studied, including the induced changes in the electronic density of states (DOS) and molecular orbitals. The adsorption systems of Cr 3+ hydrated ions combined with fragment D were taken as the example and portrayed in Figure . In Cr 3+ complexes, considering the ferromagnetic state of the Cr 3+ , the energy gap is calculated by the difference between the beta LUMO and the alpha HOMO.…”

Section: Resultsmentioning

confidence: 99%

“…The adsorption systems of Cr 3 + hydrated ions combined with fragment D were taken as the example and portrayed in Figure 4. [53] In Cr 3 + complexes, considering the ferromagnetic state of the Cr 3 + , the energy gap is calculated by the difference between the beta LUMO and the alpha HOMO. The whole DOS spectrum is shifted by (alpha HOMO + beta LUMO)/2 to fix the Fermi level at zero eV.…”

Section: Electronic Propertiesmentioning

confidence: 99%

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Adsorption Properties of Hydrated Cr³⁺ Ions on Schiff‐base Covalent Organic Frameworks: A DFT Study

Wei

Zhang

et al. 2020

Chemistry An Asian Journal

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Considering the superior physiochemical property, increasing efforts have been devoted to exploiting the covalent organic frameworks (COFs) materials on the environmental remediation of heavy metal ions. Water pollution caused by Cr3+ metal ions is of special concern for scientists and engineers. Notwithstanding all the former efforts made, it is surprising that very little is known about the interaction mechanisms between the hydrated Cr3+ metal ions and COF materials. In present context, density functional theory (DFT) method is used to elucidate geometric and electronic properties with the purpose of putting into theoretical perspective the application values and interaction mechanisms for COF materials on Cr3+ capture. The results showed that all the five selected Schiff‐base COFs materials displayed good adsorption performance on Cr3+ removal while the phenazine‐linked and imine‐COFs possessed the most favorable adsorption capacity due to the optimal chemical units and frameworks. The hydration effect was found to play a two‐side role in the adsorption process and interaction mechanisms, involving coordination, hydrogen bonds, as well as weak non‐covalent interactions, have been illuminated to explain the observed different adsorption behaviors. This study provides a general guidance for the design and selection of efficient COF materials as high‐capacity Cr3+ adsorbents.

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Section: Resultsmentioning

confidence: 99%

Section: Electronic Propertiesmentioning

confidence: 99%

Adsorption Properties of Hydrated Cr³⁺ Ions on Schiff‐base Covalent Organic Frameworks: A DFT Study

Wei

Zhang

et al. 2020

Chemistry An Asian Journal

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“…Molecular modeling offers tools for investigating chemical structure in which experimental setup is limited and/or unavailable [54][55]. It's now an effective tool to elucidate the functionality of emerging and new materials based on their electronic properties [56][57][58][59][60]. The structural properties, the efficiency of absorption and reflection of the solar cell made of perovskites could be investigated with molecular modeling at density functional theory DFT level of theory [61][62][63].…”

Section: Carbon-based Htm-free Perovskite Solar Modulesmentioning

confidence: 99%

Prospects for the use of carbon-based perovskite solar cells

2019

Self Cite

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“…Molecular modelling with different methods and levels is widely used to investigate different molecular properties including structure, dynamics, surface properties, and thermodynamics of huge number of systems [1][2][3][4]. Such class of computational methods is now routinely used to model or mimic the behavior of molecules to investigate their physical, chemical and biological features in different fields of science and applications [5][6][7][8][9][10][11]. Among the amazing properties investigated with molecular modeling, the molecular electrostatic potential (MESP).…”

Section: Introductionmentioning

confidence: 99%

Mapping molecular electrostatic potential for heme interacting with nano metal oxides

2020

Biointerface Res Appl Chem

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Interacting various living components with several materials in the gaseous nanoscale form has been of great concern as they are utilized in different life aspects. This work is conducted to assess the impact of interacting heme molecule, the main constituent of blood hemoglobin, with various common and non-common divalent molecules such as O2, CO2, CO, MgO, CoO, NiO, CuO and ZnO. Calculations are calculated at DFT high theoretical level using B3LYP/SDD method. In addition, molecular electrostatic potential (MESP) maps are constructed. Results demonstrate that interacting heme with proposed various structures lowers their energies reflecting more stability. However, the addition of non-familiar species to heme makes it more stable that may affect its transportation function for O2 and CO2 in the presence of these toxic materials in the gaseous state. The calculated TDM of the various proposed structures indicates that they are all more reactive than heme, since TDM of all of them are larger than that of pure heme. MESP maps show that extreme negative electrostatic regions are concentrated around C=O group of terminal carboxyl groups suggesting electrophilic interactions to take place there while positive regions are found around Fe central atom and on the circumference of all the proposed structures that are occupied by H atoms increasing the probability of nucleophilic reactions in these regions. Therefore, presence of such hazardous materials in the gaseous nanoscale may impact negatively the transportation function of heme.

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First principles study of the adsorption of hydrated heavy metals on graphene quantum dots

Cited by 61 publications

References 52 publications

Adsorption Properties of Hydrated Cr³⁺ Ions on Schiff‐base Covalent Organic Frameworks: A DFT Study

Adsorption Properties of Hydrated Cr³⁺ Ions on Schiff‐base Covalent Organic Frameworks: A DFT Study

Prospects for the use of carbon-based perovskite solar cells

Mapping molecular electrostatic potential for heme interacting with nano metal oxides

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First principles study of the adsorption of hydrated heavy metals on graphene quantum dots

Cited by 61 publications

References 52 publications

Adsorption Properties of Hydrated Cr3+ Ions on Schiff‐base Covalent Organic Frameworks: A DFT Study

Adsorption Properties of Hydrated Cr3+ Ions on Schiff‐base Covalent Organic Frameworks: A DFT Study

Prospects for the use of carbon-based perovskite solar cells

Mapping molecular electrostatic potential for heme interacting with nano metal oxides

Contact Info

Product

Resources

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Adsorption Properties of Hydrated Cr³⁺ Ions on Schiff‐base Covalent Organic Frameworks: A DFT Study

Adsorption Properties of Hydrated Cr³⁺ Ions on Schiff‐base Covalent Organic Frameworks: A DFT Study