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First-Principle Study of Co-Adsorption Behavior of H2O and O2 on δ-Pu (100) Surface
Coatings ( IF 3.4 ) Pub Date : 2021-09-11 , DOI: 10.3390/coatings11091098
Guoliang Wang , Zhaoyang Zhao , Pengfei Zhai , Xudan Chen , Yefei Li

The surface corrosion of plutonium in air is mainly the result of the interaction with O2 and H2O in air. In this paper, the co-adsorption behavior of O2 and H2O on a δ-Pu (100) surface is studied by the first-principle method. Two different cases of preferential adsorption of H2O and O2 are considered, respectively. Bader charge analysis and adsorption energy analysis are carried out on all stable adsorption configurations, and the most stable adsorption configurations are found under the two conditions. The results of differential charge density analysis, the density of states analysis and Crystal Orbital Hamilton Populations (COHP) analysis show that the two molecules can promote each other’s adsorption behavior, which leads to the strength and stability of co-adsorption being far greater than that of single adsorption. In the co-adsorption configuration, O atoms preferentially interact with Pu atoms in the surface layer, and the essence is that the 2s and 2p orbitals of O overlap and hybridize with the 6p and 6d orbitals of Pu. H atoms mainly form O–H bonds with O atoms and hardly interact with Pu atoms on the surface layer.

中文翻译:

H2O和O2在δ-Pu(100)表面共吸附行为的第一性原理研究

钚在空气中的表面腐蚀主要是与空气中的O 2和H 2 O相互作用的结果。本文采用第一性原理研究了O 2和H 2 O在δ-Pu(100)表面的共吸附行为。H 2 O和O 2优先吸附的两种不同情况分别考虑。对所有稳定的吸附构型进行了Bader电荷分析和吸附能分析,发现了两种条件下最稳定的吸附构型。微分电荷密度分析、态密度分析和晶体轨道哈密顿种群(COHP)分析结果表明,两种分子可以相互促进吸附行为,导致共吸附的强度和稳定性远大于单次吸附。在共吸附构型中,O原子优先与表层的Pu原子相互作用,本质是O的2s和2p轨道与Pu的6p和6d轨道重叠并杂化。H原子主要与O原子形成O-H键,几乎不与表层的Pu原子相互作用。
更新日期:2021-09-12
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