Guardat en:
| Autors principals: | , , , , , , , |
|---|---|
| Format: | Preprint |
| Publicat: |
2024
|
| Matèries: | |
| Accés en línia: | https://arxiv.org/abs/2406.03795 |
| Etiquetes: |
Afegir etiqueta
Sense etiquetes, Sigues el primer a etiquetar aquest registre!
|
| _version_ | 1866918133752659968 |
|---|---|
| author | Popoola, Inioluwa Christianah Shi, Benjamin Xu Berger, Fabian Zen, Andrea Alfè, Dario Michaelides, Angelos Al-Hamdani, Yasmine S. . |
| author_facet | Popoola, Inioluwa Christianah Shi, Benjamin Xu Berger, Fabian Zen, Andrea Alfè, Dario Michaelides, Angelos Al-Hamdani, Yasmine S. . |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2406_03795 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Cooperative CO$_2$ capture via oxalate formation on metal-decorated graphene Popoola, Inioluwa Christianah Shi, Benjamin Xu Berger, Fabian Zen, Andrea Alfè, Dario Michaelides, Angelos Al-Hamdani, Yasmine S. . Materials Science 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. |
| title | Cooperative CO$_2$ capture via oxalate formation on metal-decorated graphene |
| topic | Materials Science |
| url | https://arxiv.org/abs/2406.03795 |