THEORETICAL STUDY OF THE BONDING BETWEEN ALGINATE AND GRAPHENE OXIDE THROUGH THE INTERACTION OF ITS CARBOXYLIC GROUPS WITH THE DIVALENT METALS Cu 2+ , Co 2+ , Zn 2+ , AND Mn 2+

[摘要] The alginate-graphene oxide mixture has been extensively studied due to its capacity to adsorb heavy metals, presenting higher structural and thermal stability than alginate. These properties and adsorption capacity would be related to the presence of functional groups present in the hydrocarbon chain of alginate and graphene oxide, such as carboxylic, hydroxyl, ketone, and epoxy groups; in the present study, the interaction of transition cations in their divalent states Cu2+, Co2+, Zn2+ and Mn2+ ALG-Zn-GO. These results correlate with the available information, concerning the adsorption capacity of the alginate-graphene oxide mixture, for those metallic species. Furthermore, this interaction could influence the type of structural morphology of the alginate-graphene oxide beads.

[学科分类] 化学（综合）

[关键词] Alginate-graphene oxide mixture;adsorption metals;DFT;NBO;ELF;QTAIM