Session DB: Condensed Matter II: Computational Materials Science
2:00 PM–3:48 PM, Thursday, November 10, 2005
Hilton Room: Hawthorne
Chair: Chris Stanton, University of Florida
Abstract ID: BAPS.2005.SES.DB.3
Abstract: DB.00003 : Quantum Nature of Hydrogen on Metals: Dissociative Adsorption
2:24 PM–2:36 PM
Preview Abstract
MathJax On | Off 
Abstract 
Authors:
Seong-Gon Kim
Sungho Kim
(Mississippi State University)
Steven C. Erwin
(Naval Research Laboratory)
When hydrogen is adsorbed on a Pd(111) surface, very simple vacancy defects -- which form quite commonly -- exhibit fundamentally quantum wavelike behavior. We show that a full quantum treatment of the hydrogen nuclear motion, in addition to electron motion, predicts that the dissociative adsorption of H2 will be strongly suppressed at divacancies---in violation of the standard description from classical Langmuir adsorption kinetics---but will easily occur at trivacancies. Recent experiments confirm that aggregates of three or more hydrogen vacancies are required for efficient H2 dissociation, while divacancies are inactive [Mitsui et al, Nature 422, 705 (2003)]. Our findings indicate that traditional classical explanations for such observations require revisiting, and suggestthat the quantum nature of hydrogen may play a surprisingly prominent role in future hydrogen technologies.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2005.SES.DB.3