Reversible work transition state theory: application to dissociative adsorption of hydrogen

A practical method for finding free energy barriers for transitions in high-dimensional classical and quantum systems is presented and used to calculate the dissociative sticking probability of H2 on a metal surface within the transition state theory. The reversible work involved in shifting the sys...

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Veröffentlicht in:	Surface science 1995-02, Vol.324 (2-3), p.305-337
Hauptverfasser:	Mills, Gregory, Jónsson, Hannes, Schenter, Gregory K.
Format:	Artikel
Sprache:	eng
Schlagworte:	Adsorption and desorption kinetics evaporation and condensation Adsorption kinetics Applied sciences Chemisorption Chemistry Computer simulations Condensed matter: structure, mechanical and thermal properties Equilibrium thermodynamics and statistical mechanics Exact sciences and technology General and physical chemistry General, apparatus Metals. Metallurgy Models of surface chemical reactions Physics Solid-fluid interfaces Surface physical chemistry Surfaces and interfaces thin films and whiskers (structure and nonelectronic properties)
Online-Zugang:	Volltext
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