HCl dissociation on noble metals: A model system for electronically nonadiabatic interactions in chemical reactions at metal surfaces

贵金属上的 HCl 解离：金属表面化学反应中电子非绝热相互作用的模型系统

• 批准号: 327334805
• 负责人: Professor Dr. Alec Michael Wodtke
• 金额: --
• 依托单位: Abteilung Dynamik an Oberflächen
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2017
• 资助国家: 德国
• 起止时间: 2016-12-31 至 2020-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/327334805?language=en
• 关键词: HCl; dissociation; noble; metals; model

Born-Oppenheimer failure is well established as an important influence in the transfer of energy from an energized molecule to a metal solid. Yet, there are still no experimental demonstrations that these effects influence chemical reaction probabilities. We propose experiments on HCl dissociation on Au(111), a reaction system where Born-Oppenheimer failure is known to be important for vibrationally inelastic scattering and where Born-Oppenheimer failure is also likely to influence the dissociation probability. Our aim is for these studies to become a benchmark example of Born-Oppenheimer failure in a simple chemical reaction occurring at a metal surface, one that can provide incentive to develop more advanced theories of surface chemistry that include the effects of Born-Oppenheimer failure.

玻恩-奥本海默失效被公认为是能量从高能分子转移到金属固体的重要影响。然而，仍然没有实验证明这些效应会影响化学反应的概率。我们提出了HCl在Au（111）上解离的实验，已知Born-Oppenheimer失效对振动非弹性散射是重要的，并且Born-Oppenheimer失效也可能影响解离概率。我们的目标是使这些研究成为在金属表面发生的简单化学反应中Born-Oppenheimer失败的基准例子，这可以激励开发更先进的表面化学理论，包括Born-Oppenheimer失败的影响。

项目成果

Vibrationally inelastic scattering of HCl from Ag(111).

• DOI: 10.1063/5.0026228
• 发表时间: 2020-10
• 期刊: The Journal of chemical physics
• 作者: Jan Geweke;A. Wodtke

Closing the Gap Between Experiment and Theory: Reactive Scattering of HCl from Au(111)

• DOI: 10.1021/acs.jpcc.0c03756
• 发表时间: 2020-07-23
• 期刊: JOURNAL OF PHYSICAL CHEMISTRY C
• 影响因子: 3.7
• 作者: Gerrits, Nick;Geweke, Jan;Kroes, Geert-Jan
• 通讯作者: Kroes, Geert-Jan