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Reaction Path Approach to Dynamics at a Gas-Solid Interface: Quantum Tunneling Effects for an Adatom on a non-rigid Metallic Surface

  • Chapter
Theoretical and Computational Approaches to Interface Phenomena

Abstract

Chemical reactions occurring on metal surfaces are of great technological importance, especially for catalysis.1–6 Diffusion of reagents on the surface is a critical step in many such reactions.1,2,7–9 Surface diffusion is also important in molecular beam epitaxy, chemical vapor deposition, and controlled growth of thin films.10 Diffusion of hydrogen atoms is particularly interesting from a theoretical point of view because of the large quantum mechanical tunneling contributions to this process.11–38 Laser-induced thermal desorption, field emission fluctuation, and linear optical diffraction techniques have been used to study hydrogen diffusion on several metals, including Ni, W, Ru, Pt, Rh, and Cu.39–62 Theoretical studies of these processes can complement the data available from these experiments and can eventually be used to study subsurface and bulk diffusion processes more accurately than may be allowed by current experiments. These subsurface and bulk processes are fundamental for energy storage and fuel cell development, hydrogen embrittlement, and the possibility of subsurface hydrogen in catalysis.

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  1. Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, MN, 55455-0431, USA

    Steven E. Wonchoba, Wei-Ping Hu & Donald G. Truhlar

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  1. Steven E. Wonchoba
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  1. South Dakota State University, Brookings, South Dakota, USA

    Harrell Lee Sellers

  2. Amoco Research Center, Naperville, Illinois, USA

    Joseph Thomas Golab

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Wonchoba, S.E., Hu, WP., Truhlar, D.G. (1994). Reaction Path Approach to Dynamics at a Gas-Solid Interface: Quantum Tunneling Effects for an Adatom on a non-rigid Metallic Surface. In: Sellers, H.L., Golab, J.T. (eds) Theoretical and Computational Approaches to Interface Phenomena. Springer, Boston, MA. https://doi.org/10.1007/978-1-4899-1319-7_1

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