A theoretical study on the adsorption of cyanide ion on activated carbon modified with nickel and iron atoms by means of density functional theory
Abstract
The adsorption of cyanide ion on activated carbon (AC) modified with metal atoms (Fe, Ni) has been investigated by means of density functional theory and a climbing image nudged elastic band method. The obtained results indicate that Fe and Ni atoms strongly interact with activated carbon surface via formation of chemical bonds. The formed AC-Fe and AC-Ni has a high cyanide adsorption ability. The adsorption process of cyanide ion on AC-Fe and AC-Ni systems can be considered as chemisorption. The results have also shown that the adsorption process does not involve a transition state. By comparing the calculated adsorption energies we can suggest that the AC-Ni has higher cyanide adsorption ability than that of AC-Fe.
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