Quantum dynamics study on the interaction of H2 on a Pt(111) surface

College

College of Science

Department/Unit

Physics

Document Type

Article

Source Title

Thin Solid Films

Volume

509

First Page

227

Last Page

229

Publication Date

2006

Abstract

By performing quantum dynamics calculations on ab initio potential energy surfaces (PESs), we investigate and discuss the effects of the initial kinetic and vibrational energies and the orientation of the incident hydrogen molecule (H2) on the dissociative adsorption dynamics of H2 on a Pt(111) surface. Using the coupled channel method, we calculate the sticking probabilities for H2 in the kinetic energy range Et=0.01–1.2 eVand initially in the vibrational ground state and in the first two excited states. Our results indicate that the sticking probability plots for H2 show very weak or no vibrationally assisted sticking (VAS) effect in the various configurations we considered. This is attributed to the early barrier position along the path of minimum potential with respect to the onset of hydrogen dissociation. Compared to other surfaces we studied, this behavior is similar to the cases of the dissociative adsorption of H2 on the surfaces of Ti(0001) and La(0001), and to the armchair and zigzag edges of graphite.

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Disciplines

Physics

Keywords

Quantum theory; Hydrogen—Absorption and adsorption

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