Dynamics and Reactions of hydrogen Atoms with Gold and Silver surfaces - DRAGS

我们提出了一个国际网络，进行理论和实验相结合的努力，以更好地了解吸附，扩散，吸收和反应的氢原子在银和金表面。这些简单的模型系统代表了发展下一代表面化学理论的非凡机会，其中完整的量子动力学和电子非绝热相互作用从第一原理描述。先进的实验方法为发展中的理论提供了测试。法国合作者提供了表面化学量子动力学模拟的专业知识以及密度泛函理论的先进方法，能够处理地下氢。德国合作者提供了优秀的实验探针来测试理论模拟，特别是用于H原子表面散射的Rydberg原子标记的新方法，以及更成熟的方法，如共振增强多光子电离，用于从形成Eley-Rideal反应的分子氢中获得量子态分布。此外，该网络可以受益于德国合作者和John C.耶鲁大学的塔利。通过这一合作关系，德国合作者还在实施现有理论和开发电子非绝热H与金属表面相互作用的新模型方面提供了非凡的专业知识。该网络的努力成果将是贵金属表面H原子化学的预测理论，这是高度相关的冷等离子体氢注入器在托卡马克以及化学地下氢在多相催化。

We propose an international network to carry out a combined theoretical and experimental effort to better understand the adsorption, diffusion, absorption and reaction of Hydrogen atoms on Silver and Gold surfaces. These simple model systems represent an extraordinary opportunity to develop the next generation of theories of surface chemistry, where full quantum dynamics and electronically non-adiabatic interactions are described from first principles. Advanced experimental methods provide tests of the developing theories.The French collaborators offer expertise in quantum dynamics simulations of surface chemistry as well as advanced methods in density functional theory, capable of treating subsurface Hydrogen. The German collaborators offer excellent experimental probes for testing the theoretical simulations, in particular the new method of Rydberg atom tagging for H-atom surface scattering as well as more established methods like Resonance Enhanced Multi-Photon Ionization for obtaining quantum state distributions from molecular Hydrogen forming Eley-Rideal reactions. In addition, the network can benefit from an already established theoretical partnership between the German collaborators and Prof. John C. Tully at Yale University. Through this partnership, the German collaborators also offer extraordinary expertise in the implementation of existing theories and the development of new models of electronically nonadiabatic H interactions with metal surfaces.The outcome of this network’s efforts will be a predictive theory for the chemistry of H atoms at noble metal surfaces, which is highly relevant to cold plasma H- injectors at Tokomaks as well as the chemistry of subsurface Hydrogen in heterogeneous catalysis.