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首页> 外文期刊>Physica Scripta: An International Journal for Experimental and Theoretical Physics >First-principles study of oxygen adsorption and diffusion on the UN(001) surface
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First-principles study of oxygen adsorption and diffusion on the UN(001) surface

机译：氧在UN（001）表面吸附和扩散的第一性原理研究

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First-principles calculations have been performed to study the interaction of oxygen with UN (001) surface. The molecule oxygen was found to dissociate spontaneously on all considered adsorption sites on the surface. Atomic oxygen (O) preferred to adsorb on a hollow site or the top of uranium ions, which were energetically degenerate. Adsorption on top of nitrogen (N) ion was found to be unstable which may be attributed to the repulsion of negatively charged O with the N anions. In comparison with those on alpha-U(001) surface at the same coverage, the adsorption of O on UN(001) surface was found to be less stable, being about 0.7 eV higher in adsorption energy. The diffusion barrier for O on the surface was found to be similar to 0.5 eV, similar to those of alpha-U(001) surface. The penetration of O into the substrate was difficult with a high barrier of 2.86 eV. Analysis on the density of states (DOS) has shown that the adsorbed oxygen has strong chemical interaction with surface ions, characterized by the hybridization of O 2p states with N 2p and U 6d, U 5f states.
机译：已经进行了第一性原理计算，以研究氧气与UN（001）表面的相互作用。发现该分子氧在表面上所有被认为的吸附位点上自发解离。原子氧（O）最好吸附在中空位置或铀离子的顶部，而铀离子会发生能量退化。发现在氮（N）离子顶部的吸附不稳定，这可能归因于N阴离子带负电的O的排斥。与在相同覆盖率下的α-U（001）表面上的那些相比，发现O在UN（001）表面上的吸附不稳定，吸附能高约0.7 eV。发现表面上O的扩散势垒类似于0.5 eV，类似于α-U（001）表面的势垒。 O难以穿透2.86 eV的高势垒。对态密度（DOS）的分析表明，吸附的氧与表面离子具有很强的化学相互作用，其特征在于O 2p态与N 2p和U 6d，U 5f态杂化。

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