Strong Adsorption between Uranium Dicarbide and Graphene Surface Induced by f Electrons

• Published in: arXiv.org
• Main Authors: Han, Jie, Dai, Xing, Cheng, Cheng, Minsi Xin, Wang, Zhigang, Ping Huai, Zhang, Ruiqin
• Format: Paper Journal Article
• Language: English
• Published: Ithaca Cornell University Library, arXiv.org 16.10.2013
• Subjects: Adsorption; Chemisorption; Density functional theory; Electrons; Graphene; Isomers; Nanomaterials; Nuclear energy; Nuclear engineering; Nuclear reactors; Nuclear safety; Organic chemistry; Physics - Atomic and Molecular Clusters; Physics - Chemical Physics; Physics - Materials Science; Surface chemistry; Uranium; Uranium carbide
• ISSN: 2331-8422
• DOI: 10.48550/arxiv.1310.4328

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 different from the conventional weak intermolecular interaction. Interestingly, although the CUC structure can induce a double sp3-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.