Adsorption of Co2+ by Graphene Oxide based on DFT

Ping Bao; Xiao-wei Wang; Jin-feng Men; Yu-dong Xie

doi:10.20944/preprints202406.0160.v1

Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

Version 1 : Received: 3 June 2024 / Approved: 4 June 2024 / Online: 4 June 2024 (10:58:51 CEST)

Aiming at the removal of radioactive cobalt ions from water by graphene oxide (GO), the adsorption mechanism of Co2+ on graphene oxide was analyzed using the quantum chemical calculation software Gaussian 16 based on the density functional theory. The influence of material structure factors such as carboxyl group, hydroxyl group, epoxy group and graphene sheet as well as external environmental factors such as pH, temperature and interfering ions on the adsorption effect was determined, and the influence of external environment was verified through experiments. Through calculation and experiment, it was found that the existence of oxygen-containing functional groups on graphene oxide can improve the adsorption efficiency of the materialappropriately,and increasing pH under acidic conditions was also helpful to improve the adsorption effect, and the material had certain selectivity for Co2+, the adsorption capacity and selectivity could be further improved when it was modified by increasing hydroxyl group.

GO; Gaussian; pH; temperature; interfering ions

Chemistry and Materials Science, Materials Science and Technology

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Adsorption of Co²⁺ by Graphene Oxide based on DFT

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