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Open AccessArticle

First-Principles Study of Nitrogen Adsorption and Dissociation on PuH2 (111) Surface

1
Department of Radiochemistry, China Institute of Atomic Energy, Beijing 102413, China
2
School of Chemistry and Chemical Engineering, Shandong University of Technology, Zibo 255000, China
*
Authors to whom correspondence should be addressed.
Academic Editor: Athanassios C Tsipis
Molecules 2020, 25(8), 1891; https://doi.org/10.3390/molecules25081891
Received: 2 April 2020 / Revised: 16 April 2020 / Accepted: 16 April 2020 / Published: 19 April 2020
(This article belongs to the Special Issue Theoretical Inorganic Chemistry)
Plutonium mononitride is one of the main fuels for Generation IV reactors and can be prepared from nitrogenation of plutonium hydride. We investigated the adsorption and dissociation of nitrogen on PuH2 (111) surface to elaborate the initial stage of nitrogenation. The adsorption energies varied greatly with respect to the adsorption sites and orientations of the adsorbed molecule. The nitrogen exhibited preferential adsorption above the ccp site, where the molecular nitrogen was nearly parallel to the PuH2 surface and pointed to the nearest Pu atom. The orbital hybridization and the electrostatic attraction between the Pu and N weakened the N-N bond in the adsorbed molecule. The mechanism of the dissociation process was investigated within transition state theory, and the analysis of the activation barrier indicated that dissociation of nitrogen is not the rate-determining step of nitrogenation. These findings can contribute to a better understanding of the nuclear fuel cycle. View Full-Text
Keywords: density functional theory; molecular and dissociative adsorptions; plutonium mononitride; reaction barrier; PuH2 (111) surface; nitrogenation density functional theory; molecular and dissociative adsorptions; plutonium mononitride; reaction barrier; PuH2 (111) surface; nitrogenation
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MDPI and ACS Style

Wang, C.; Zhang, K.; Song, P.; Hu, X.; Mu, J.; Miao, Z.; Zhou, J.; He, H. First-Principles Study of Nitrogen Adsorption and Dissociation on PuH2 (111) Surface. Molecules 2020, 25, 1891.

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