Abstract
Objective Zeitschrift für Physikalische Chemie (ZPC), founded in 1887 , covers the main developments in physical chemistry with emphasis on experimental and theoretical research. It represents a combination of reaction kinetics and spectroscopy, quantum theory, surface research and electrochemistry, thermodynamics and structure analysis of matter in its various conditions. Short times for peer review and publication can be guaranteed for high quality submissions. Topics reaction kinetics spectroscopy surface research electrochemistry thermodynamics structure analysis Article formats Original paper, review paper > Information on submission process
Highlights
In this paper, we initiate an effort to find an atomic-scale, quantitative description of the forces defining H atom (H) interactions with a metal (M) at its surface, within the subsurface region and within the bulk
We report a new potential energy surface (PES) for H-atoms interacting with an fcc gold crystal at its (111) surface and present preliminary results of classical molecular dynamics (MD) calculations
We demonstrate classical molecular dynamics (MD) results that characterize scattering from the surface
Summary
We initiate an effort to find an atomic-scale, quantitative description of the forces defining H atom (H) interactions with a metal (M) at its surface, within the subsurface region and within the bulk. Strong chemical interactions of H-atoms with most metals (characterized by surface binding energies in the range −2 eV to −4 eV) [2] mean that in H-atom collisions at surfaces, the H-atom is accelerated with at least 1–2 eV translational energy prior to impact. Due to their small mass, H-atoms dissipate this energy inefficiently to phonons. These factors suggest the existence of (as yet unobserved) hot-atom intermediates, which have been invoked to explain several peculiar observations in surface chemistry [3,4]. An accurate description of electronically non-adiabatic effects may be an important aspect of this problem [15,16]
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