Cooperative CO 2 capture via oxalate formation on metal-decorated graphene

Le résumé fourni par la source

CO 2 capture using carbon-based materials, particularly graphene and graphene-like materials, is a promising strategy to deal with CO 2 emissions. However, significant gaps remain in our understanding of the molecular-level interaction between CO 2 molecules and graphene, particularly in terms of chemical bonding and electron transfer. In this work, we employ random structure search and density functional theory to understand the adsorption of CO 2 molecules on Ca-, Sr-, Na-, K-, and Ti-decorated graphene surfaces. Compared to the pristine material, we observe enhanced CO 2 adsorption on the decorated graphene surfaces. Particularly on group 2 metals and titanium-decorated graphene, CO 2 can be strongly chemisorbed as a bent CO 2 anion or as an oxalate, depending on the number of CO 2 molecules. Electronic structure analysis reveals that the adsorption mechanism involves a charge transfer from the metal adatom to the adsorbed CO 2 . Overall, this study suggests that reducing CO 2 to oxalate on group 2 metals and titanium-decorated graphene surfaces is a potential strategy for CO 2 storage.

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