Dynamics of the dissociation of hydrogen on stepped platinum surfaces using the ReaxFF reactive force field

The Journal of Physical Chemistry. B
Jeffery LudwigWilliam A Goddard

Abstract

The dissociation of hydrogen on eight platinum surfaces, Pt(111), Pt(100), Pt(110), Pt(211), Pt(311), Pt(331), Pt(332), and Pt(533), has been studied using molecular dynamics and the reactive force field, ReaxFF. The force field, which includes the degrees of freedom of the atoms in the platinum substrate, was used unmodified with potential parameters determined from previous calculations performed on a training set exclusive of the surfaces considered in this work. The energetics of the eight surfaces in the absence of hydrogen at 0 K were first compared to previous density functional theory (DFT) calculations and found to underestimate excess surface energy. However, taking Pt(111) as a reference state, we found that the trend between surfaces was adequately predicted to justify a relative comparison between the various stepped surfaces. To assess the strengths and weaknesses of the force field, we performed detailed simulations on two stepped surfaces, Pt(533) and Pt(211), and compared our findings to published experimental and theoretical results. In general, the absolute magnitude of reaction rate predictions was low, a result of the force field's tendency to underpredict surface energy. However, when normalized, the simul...Continue Reading

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Citations

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