在表面单个H2O扩散的分子机制
Jibiao Li1, Shenglong Zhu, Ying Li
1State Key Laboratory for Corrosion and Protection, Institute of Metal Research, Chinese Academy of Sciences, 62 Wencui Road, Shenyang 110016, China. jibiaoli@imr.ac.cn
Journal of the American Chemical Society
|July 24, 2008
概括
水单体在表面的扩散是复杂的. 量子道驱动器在Pd{100}上滚动,而经典跳跃则主导其他表面扩散路径.
科学领域:
- 表面科学是一门学科.
- 物理化学 物理化学
- 计算材料科学科学 计算材料科学
背景情况:
- 吸附剂的表面扩散对于催化和薄膜生长等过程至关重要.
- 以前的模型往往过于简化了表面扩散所涉及的复杂分子运动.
研究的目的:
- 为了研究水单体扩散在表面的基本步骤.
- 阐明表面扩散背后的分子机制和驱动力.
主要方法:
- 使用最先进的密度函数理论 (DFT) 计算.
- 分析了旋转跳跃合和异型扩散效应.
- 研究了量子道和经典跳跃机制.
主要成果:
- 在Pd{100}上提供了异型旋转跳跃合的理论证据.
- 确定了在Pd{100}上沿着最近邻方方向对H向下倾斜运动的偏好.
- 归因于量子道辅助扩散的翻转运动.
- 发现其他扩散途径有利于分子轴导向的经典跳跃.
结论:
- 水单体的表面扩散比以前假设的要复杂得多.
- 量子道和经典跳跃在不同的扩散途径中起着不同的作用.
- 了解这些机制对于控制表面过程至关重要.
相关概念视频
Heterogeneous Catalysis
Heterogeneous catalysis involves a catalyst in a different phase from the reactants. It is a process where the catalyst and the reactants are in distinct phases, typically solid and gas or liquid.Most heterogeneous catalysts are metals, metal oxides, or acids. The list includes transition metals like iron (Fe), cobalt (Co), nickel (Ni), palladium (Pd), platinum (Pt), chromium (Cr), manganese (Mn), tungsten (W), silver (Ag), and copper (Cu). These metals possess partially vacant d orbitals that...
Catalysis
The presence of a catalyst affects the rate of a chemical reaction. A catalyst is a substance that can increase the reaction rate without being consumed during the process. A basic comprehension of a catalysts’ role during chemical reactions can be understood from the concept of reaction mechanisms and energy diagrams.
Reduction of Alkenes: Catalytic Hydrogenation
Alkenes undergo reduction by the addition of molecular hydrogen to give alkanes. Because the process generally occurs in the presence of a transition-metal catalyst, the reaction is called catalytic hydrogenation.
Metals like palladium, platinum, and nickel are commonly used in their solid forms — fine powder on an inert surface. As these catalysts remain insoluble in the reaction mixture, they are referred to as heterogeneous catalysts.
The hydrogenation process takes place on the surface of...
Metals like palladium, platinum, and nickel are commonly used in their solid forms — fine powder on an inert surface. As these catalysts remain insoluble in the reaction mixture, they are referred to as heterogeneous catalysts.
The hydrogenation process takes place on the surface of...

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