2. Articole

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    STUDIUL EXPERIMENTAL ȘI DFT AL ADSORBIȚIEI IONILOR METALICI PE SUPRAFAȚA CARBUNELUI ACTIVAT PRIN GRUPĂRI CARBOXILICE
    (CEP USM, 2024) Nastas, Raisa; Bălan, Iolanta
    In this work, the influence of solution pH, the nature of activated carbons surface chemistry and contribution of carboxylic functional groups on the adsorption of metal ions from solution have been analyzed via experimental and computational methods. The main purpose of this work was to use the computational methods to study the adsorption of hydrated metal ions on the surface of activated carbons containing carboxylic groups. The DFT/B3LYP/3-21G calculations confirm the experimental results that the acidic functional groups from the activated carbons surface play an important role in the adsorption of metals ions from solutions and revealed that the adsorption of hydrated metal ions takes place through the carboxylic groups.