密度函数理论的第一原则:研究基物种在Ni{111}表面的吸附和基子层中的扩散,用于基储存
De Nyago Tafen1,2, Hari P Paudel3,4, David J Senor5
1National Energy Technology Laboratory, 1450 Queen Avenue SW, Albany, OR 97321, USA.
Physical chemistry chemical physics : PCCP
|December 9, 2024
概括
在TPBAR中的 (3H) 获取器从LiAlO2中捕获3H. 密度函数理论表明3H通过比氧更容易扩散,改善了核燃料棒中的保留.
科学领域:
- 核工程 核工程是指核工程.
- 材料科学 材料科学 材料科学
- 计算化学计算化学
背景情况:
- 化基-4作为产生的可燃吸收棒 (TPBAR) 中的 (H) 获取器至关重要.
- 在中子辐射下,TPBARs捕获在丰富的环状γ-LiAlO颗粒中产生的H.
- 主要的H物种是H2和H2O,它们向散,但层和Ni/Zr接口内的吸收和扩散机制尚未完全理解.
研究的目的:
- 用密度函数理论 (DFT) 研究 (Ni) 表面上3H2和3H2O的吸附,解离和扩散机制.
- 阐明氧在Ni层和Ni/ (Zr) 接口的扩散过程中的作用.
- 提供关于TPBAR中的保留行为和潜在的杂质影响的见解.
主要方法:
- 运用密度函数理论 (DFT) 计算来模拟Ni111表面上的H2和H2O的吸附和解离.
- 计算了Ni亚层中H和氧 (O) 的扩散能障碍.
- 分析了潜在氧化物和化物的形成以及Ni空缺缺陷的影响.
主要成果:
- 无论是H2和H2O都在Ni111表面上解离.
- 氧在Ni层中表现出更高的扩散能量屏障,可能形成NiO和NiOH,并且被保留在Ni层内.
- 三 (H) 的扩散屏障明显低于氧气 (几乎是氧气的三倍),促进其通过Ni层扩散.
结论:
- 氧气被有效地保留在层中,由于更高的能量屏障,防止其在Ni/Zr接口上扩散.
- 与氧相比, (H) 通过层更容易扩散,这对于高效的获取性能至关重要.
- 这些发现为关于TPBAR中的H保留的实验研究提供了指导,并强调了了解界面上的杂质相互作用的重要性.
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