在Ceria支持的Pt星团的水/固体界面上的催化质子动态
Matteo Farnesi Camellone1, Fabio Negreiros Ribeiro1, Lucie Szabová2
1CNR-IOM DEMOCRITOS, Istituto Officina dei Materiali, Consiglio Nazionale delle Ricerche , Via Bonomea 265, 34136 Trieste, Italy.
Journal of the American Chemical Society
|July 15, 2016
概括
水通过在水/氧化物界面上实现快速的质子和氧化物扩散来加速异质催化物的表面反应. 这种在界面上观察到的机制对于水解离等催化过程至关重要.
科学领域:
- 表面科学
- 催化剂
- 计算化学
背景情况:
- 湿条件通过促进反应中间扩散来增强异质催化.
- 动态水/固体界面的精确原子化机制仍然复杂且不太清楚.
研究的目的:
- 阐明在水/氧化物界面加速质量转移的原子化机制.
- 为了研究水/介质界面上的质子和氧化扩散动态.
主要方法:
- 使用初始分子动力学模拟.
- 分析了水的界面行为和质子转移动态.
主要成果:
- 在室温下观察到表面水分子的显著解离 (高达20%).
- 确定了一种以水为媒介的,类似于Grotthus的快速,远程质子扩散机制.
- 在表面溶解层和部分表面化中增加了氧化物种.
结论:
- 动态水/氧化物接口在异质催化中起着至关重要的作用.
- 通过水介导的质子扩散显著影响了表面反应速率.
- 这种溶剂效应对于水分离等在支持的催化剂中的过程至关重要.
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