Calcium as the superior coating metal in functionalization of carbon fullerenes for high-capacity hydrogen storage |
| |
Authors: | Yoon Mina Yang Shenyuan Hicke Christian Wang Enge Geohegan David Zhang Zhenyu |
| |
Institution: | Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA. |
| |
Abstract: | We explore theoretically the feasibility of functionalizing carbon nanostructures for hydrogen storage, focusing on the coating of C60 fullerenes with light alkaline-earth metals. Our first-principles density functional theory studies show that both Ca and Sr can bind strongly to the C60 surface, and highly prefer monolayer coating, thereby explaining existing experimental observations. The strong binding is attributed to an intriguing charge transfer mechanism involving the empty d levels of the metal elements. The charge redistribution, in turn, gives rise to electric fields surrounding the coated fullerenes, which can now function as ideal molecular hydrogen attractors. With a hydrogen uptake of >8.4 wt % on Ca32C60, Ca is superior to all the recently suggested metal coating elements. |
| |
Keywords: | |
本文献已被 PubMed 等数据库收录! |
|