Applied Sciences, Vol. 14, Pages 5852: Density Functional Theory Study on the Adsorption of Co(II) in Aqueous Solution by Graphene Oxide

Applied Sciences, Vol. 14, Pages 5852: Density Functional Theory Study on the Adsorption of Co(II) in Aqueous Solution by Graphene Oxide

Applied Sciences doi: 10.3390/app14135852

Authors: Ping Bao Xiaowei Wang Jinfeng Men Yudong Xie

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 density functional theory. The influence of material structure factors such as carboxyl groups, hydroxyl groups, epoxy groups and graphene sheets 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 material appropriately, and increasing the pH under acidic conditions was also helpful to improve the adsorption effect. The material had certain selectivity for Co2+, and the adsorption capacity and selectivity could be further improved when it was modified by increasing hydroxyl groups.