CAS OpenIR  > 中科院上海应用物理研究所2011-2019年
Strong Adsorption Between Uranium Dicarbide and Graphene Surface Induced by f Electrons
Han, Jie; Dai, Xing; Cheng, Cheng; Xin, Minsi; Wang, Zhigang; Huai, Ping; Zhang, Ruiqin
2013
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
ISSN1932-7447
Volume117Issue:50Pages:CONCATENATE(Sheet1!I317,-Sheet1!J317)
AbstractThe 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;
Indexed BySCI
Language英语
Funding Project应物所项目组
WOS IDWOS:000328920500051
Citation statistics
Cited Times:12[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/13916
Collection中科院上海应用物理研究所2011-2019年
Recommended Citation
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).
Files in This Item: Download All
File Name/Size DocType Version Access License
Strong Adsorption Be(1881KB) 开放获取CC BY-NC-SAView Download
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Han, Jie]'s Articles
[Dai, Xing]'s Articles
[Cheng, Cheng]'s Articles
Baidu academic
Similar articles in Baidu academic
[Han, Jie]'s Articles
[Dai, Xing]'s Articles
[Cheng, Cheng]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Han, Jie]'s Articles
[Dai, Xing]'s Articles
[Cheng, Cheng]'s Articles
Terms of Use
No data!
Social Bookmark/Share
File name: Strong Adsorption Between Uranium Dicarbide and Graphene Surface Induced by f Electrons.pdf
Format: Adobe PDF
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.