Strong Adsorption Between Uranium Dicarbide and Graphene Surface Induced by f Electrons
文献类型：期刊论文
| 作者 | Han, Jie ; Dai, Xing ; Cheng, Cheng ; Xin, Minsi ; Wang, Zhigang ; Huai, Ping ; Zhang, Ruiqin |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY C
 |
| 出版日期 | 2013 |
| 卷号 | 117期号:50页码:CONCATENATE(Sheet1!I317,-Sheet1!J317) |
| ISSN号 | 1932-7447 |
| 英文摘要 | The interaction between gaseous uranium dicarbide and graphite is significant for the safety control and design of Gen-IV nuclear energy system. In this article, the interaction mechanism has been studied using a simplified model of adsorption of two typical UC2 isomers (linear CUC and symmetric triangular structures) on graphene based on density functional theory calculations. The results reveal strong chemisorption characteristics between the UC2 and graphene, which is found to be different from the conventional weak intermolecular interaction. Interestingly, although the CUC structure can induce a double sp(3)-hybridization at the graphene, the most stable adsorption structure is formed by the triangular UC2 adsorbed at the hollow site of the graphene. Further bonding analysis indicates that the U 5f orbitals of the triangular UC2 are more active than that in the CUC, providing a larger effective bonding area in the adsorption system. Our calculations are helpful for understanding the role of actinide compounds in adsorption on carbon nanomaterials surface, especially for elucidating the bonding properties of 5f electrons; |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000328920500051 |
| 公开日期 | 2014-06-13 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/13916]  |
| 专题 | 上海应用物理研究所_中科院上海应用物理研究所2011-2017年 |
| 推荐引用方式 GB/T 7714 | Han, Jie,Dai, Xing,Cheng, Cheng,et al. Strong Adsorption Between Uranium Dicarbide and Graphene Surface Induced by f Electrons[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2013,117(50):CONCATENATE(Sheet1!I317,-Sheet1!J317). |
| APA | Han, Jie.,Dai, Xing.,Cheng, Cheng.,Xin, Minsi.,Wang, Zhigang.,...&Zhang, Ruiqin.(2013).Strong Adsorption Between Uranium Dicarbide and Graphene Surface Induced by f Electrons.JOURNAL OF PHYSICAL CHEMISTRY C,117(50),CONCATENATE(Sheet1!I317,-Sheet1!J317). |
| MLA | Han, Jie,et al."Strong Adsorption Between Uranium Dicarbide and Graphene Surface Induced by f Electrons".JOURNAL OF PHYSICAL CHEMISTRY C 117.50(2013):CONCATENATE(Sheet1!I317,-Sheet1!J317). |
入库方式： OAI收割
来源：上海应用物理研究所
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