Insights into reactive scattering of Pu + H 2 at low energies

作者：Cong-Zhang Gao, Yong Wu, Liu Ling, Pei Wang, Jianguo Wang · 发表于：Europhysics Letters (EPL) · 年份：2017 · DOI：10.1209/0295-5075/119/48007 · 研究领域：Nuclear Materials and Properties、Nuclear reactor physics and engineering、Radioactive element chemistry and processing

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 H 2 molecule, and investigate from a theoretical perspective collision dynamics of Pu + H 2 at low energies ( 0.2 eV -- 13 eV ) based on ab initio potential energy surfaces. Trajectory calculation analysis shows that three main channels, the formation of the PuH 2 , the PuH fragment, and the fragmentation, exhibit different energy-dependent cross sections, from which we observed that the PuH 2 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.