Guardat en:
| Autors principals: | , , , , , , , |
|---|---|
| Format: | Preprint |
| Publicat: |
2024
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| Matèries: | |
| Accés en línia: | https://arxiv.org/abs/2406.03795 |
| Etiquetes: |
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- 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 the adsorption mechanism to involve an ionic 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 metal-decorated graphene surfaces is a potential strategy for CO$_2$ storage.