تقرير
Cooperative CO$_2$ capture via oxalate formation on metal-decorated graphene
| العنوان: | Cooperative CO$_2$ capture via oxalate formation on metal-decorated graphene |
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| المؤلفون: | Popoola, Inioluwa Christianah, Shi, Benjamin Xu, Berger, Fabian, Zen, Andrea, Alfè, Dario, Michaelides, Angelos, Al-Hamdani, Yasmine S. |
| سنة النشر: | 2024 |
| المجموعة: | Condensed Matter |
| مصطلحات موضوعية: | Condensed Matter - Materials Science |
| الوصف: | 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. Comment: Main manuscript and Supplementary information provided |
| نوع الوثيقة: | Working Paper |
| URL الوصول: | http://arxiv.org/abs/2406.03795 |
| رقم الأكسشن: | edsarx.2406.03795 |
| قاعدة البيانات: | arXiv |
| الوصف غير متاح. |