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

点击翻译按钮获取中文摘要

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.