Volume 119, Number 4, August 2017
|Number of page(s)||7|
|Section||Interdisciplinary Physics and Related Areas of Science and Technology|
|Published online||07 November 2017|
Insights into reactive scattering of Pu + H2 at low energies
1 Institute of Applied Physics and Computational Mathematics - P.O. Box 8009, Beijing 100088, China
Received: 31 July 2017
Accepted: 6 October 2017
The corrosion of metal interfaces, due to continuous exposure to gaseous hydrogen atmosphere, significantly limits the applications of plutonium-based nuclear materials in the related fields. In this work, we simplify the situations by considering the fundamental reactions of Pu atom with a single H2 molecule, and investigate from a theoretical perspective collision dynamics of Pu + H2 at low energies based on ab initio potential energy surfaces. Trajectory calculation analysis shows that three main channels, the formation of the PuH2, the PuH fragment, and the fragmentation, exhibit different energy-dependent cross sections, from which we observed that the PuH2 formation is non-threshold reaction, whereas the other two channels are featured by pronounced threshold effects, which is in consistent with experimental observations. In addition, we find that three-body effects can play a decisive role in the reactions since the simplified Morse potential energy surfaces can even yield spurious results in some situations.
PACS: 82.20.-w – Chemical kinetics and dynamics / 71.20.Eh – Rare earth metals and alloys / 34.20.-b – Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions
© EPLA, 2017
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