| O2在UC(001)表面吸附的第一性原理研究 |
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| 引用本文： | 瞿鑫,何彬,李如松,王飞,袁凯龙,何山浩伟.O2在UC(001)表面吸附的第一性原理研究[J].原子能科学技术,2018,52(11):1935-1941. |
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| 作者姓名： | 瞿鑫 何彬 李如松 王飞 袁凯龙 何山浩伟 |
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| 作者单位： | 火箭军工程大学 核工程学院，陕西 西安710025 |
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| 摘 要： | 本文使用GGA+U方法研究了O2在UC(001)表面的吸附、解离过程。结果表明：Ueff=1.5 eV能很好地再现晶格常数a和内聚能Ecoh的实验结果；经过离子弛豫，最表面的两个原子层出现分层现象，各自形成两个亚层；O2分子的吸附构型对吸附过程影响较大，吸附能在2.21～8.55 eV之间变化。通过Bader电荷、差分电荷和态密度分析，可确定O2分子的解离活化机理为U的5f/6d电子转移至O2的π2p和π*2p轨道。
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| 关 键 词： | UC O2" target="_blank">2')">O2 吸附 GGA+U" target="_blank">U')">GGA+U |
First-principle Calculation on O2 Adsorption on UC(001) Surface |
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| QU Xin,HE Bin,LI Rusong,WANG Fei,YUAN Kailong,HE Shanhaowei.First-principle Calculation on O2 Adsorption on UC(001) Surface[J].Atomic Energy Science and Technology,2018,52(11):1935-1941. |
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| Authors: | QU Xin HE Bin LI Rusong WANG Fei YUAN Kailong HE Shanhaowei |
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| Affiliation: | Nuclear Engineering College, Rocket Force University of Engineering, Xi’an 710025, China |
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| Abstract: | Based on density function theory, the adsorption of O2 molecules on UC(001) surface was calculated by GGA+U method. The results show that the GGA+U method with Ueff=1.5 eV is consistent well with the experimental results such as the lattice constant and cohesive energy of UC bulk. The top two atom layers will decompose into two sub-layers after relaxation. The adsorption sites and orientation of O2 pose a significant influence on adsorption process with adsorption energy varying from 2.21 eV to 8.55 eV. By the analysis of Bader charge, differential charge density and partial density of states, the mechanism of dissociation activation is that 5f and 6d electrons of U transfer to π2p and π*2p molecular orbitals of O2. |
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| Keywords: | UC O2 adsorption GGA+U |
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