Adsorption and diffusion on a stepped surface: Atomic hydrogen on Pt(211)статья из журнала
Аннотация: We present density functional theory calculations for atomic hydrogen interacting with a stepped surface, the Pt(211) surface. The calculations have been performed at the generalized gradient approximation level, using a slab representation of the surface. This is the state-of-the-art method for calculating the interaction of atoms or molecules with metal surfaces, nevertheless only few studies have used it to study atoms or molecules interacting with stepped surfaces, and none, to the best of our knowledge, have considered hydrogen interacting with stepped platinum surfaces. Our goal has been to initiate a systematic study of this topic. We have calculated the full three-dimensional potential energy surface (PES) for the H/Pt(211) system together with the vibrational band structure and vibrational eigenfunctions of H. A deep global minimum of the PES is found for bridge-bonded hydrogen on the step edge, in agreement with experimental results for the similar H/Pt(533) system. All the local vibrational excitations at the global minimum have been identified, and this will serve as a helpful guide to the interpretation of future experiments on this (or similar) system(s). Furthermore, from the calculated PES and vibrational band structure, we identify a number of consequences for the interpretation or modelling of diffusion experiments studying the coverage and directional dependence of atomic hydrogen diffusion on stepped platinum surfaces.
Год издания: 2004
Авторы: R. A. Olsen, Ştefan C. Bǎdescu, S. C. Ying, Evert Jan Baerends
Издательство: American Institute of Physics
Источник: The Journal of Chemical Physics
Ключевые слова: Advanced Chemical Physics Studies, nanoparticles nucleation surface interactions, Catalytic Processes in Materials Science
Другие ссылки: The Journal of Chemical Physics (HTML)
VU Research Portal (HTML)
research.vu.nl (PDF)
research.vu.nl (HTML)
PubMed (HTML)
VU Research Portal (HTML)
research.vu.nl (PDF)
research.vu.nl (HTML)
PubMed (HTML)
Открытый доступ: green
Том: 120
Выпуск: 24
Страницы: 11852–11863