Structural Relaxation of Palladium (110) Surface with Dissociative Hydrogen Adsorption
Abstract
We study the adsorption of hydrogen atoms onto the palladium (110) surface using ab-initio density functional theory (DFT) total-energy calculations. Two different adsorption mechanisms have been studied: (a) adsorption of hydrogen atoms onto a three-vacancy palladium site (b) adsorption of hydrogen atoms onto a two-vacancy palladium site. Resulting energy-barriers will be presented, emphasizing intermediate interactions between hydrogen atoms and the palladium surface. Unlike conventional models, which use the classical ``hopping" motion of hydrogen atoms, we use quantum delocalization to explain phenomena observed in related STM experiments. The results of this study will provide an enhanced understanding of the method by which hydrogen molecules dissociate and adsorb to metal surfaces, with possible applications in hydrogen fuel cell technology.
- Publication:
-
APS Southeastern Section Meeting Abstracts
- Pub Date:
- November 2004
- Bibcode:
- 2004APS..SES.CD005B